L-Code Name D-Code D-code-PDB Molecular_weight LogP Sidechain_logP Volume Sidechain_volume pKa SMILES Pubchem# D-Pubchem# CAS D-CAS family natural ALA Alanine DAL DAL 90.10 -2.85 1.09 107.08 21.42 2.35_9.87 [NH3][C@@H](C)C(=O)O 5950 71080 56-41-7 338-69-2 alanine natural ARG Arginine DAR DAR 176.22 -4.2 -0.05_(predicted) 204.07 118.41 2.01_9.04_12.48 [NH3][C@@H](CCCNC(=[NH2])N)C(=O)O 6322 71070 74-79-3 157-06-2 arginine natural ASN Aspargine DSG DSG 133.13 -3.82 -1.26 142.64 56.97 2.02_8.8 [NH3][C@@H](CC(=O)N)C(=O)O 6267 439600 70-47-3 2058-58-4 asparagine natural ASP Aspartate DAS DAS 134.11 -3.68 -0.17 137.99 52.33 2.1_9.82_3.9 [NH3][C@@H](CC(=O)O)C(=O)O 5960 83887 56-84-8 1783-96-6 aspartic natural CYS Cysteine DCY DCY 122.17 -2.5 0.51_(predicted) 126.70 41.04 2.05_10.25_10.78 [NH3][C@@H](CS)C(=O)O 5862 92851 52-90-4 921-01-7 cysteine natural GLN Glutamine DGN DGN 147.15 -3.15 -0.66 163.84 78.17 2.17_9.13 [NH3][C@@H](CCC(=O)N)C(=O)O 5961 145815 56-85-9 5959-95-5 asparagine natural GLU Glutamate DGL DGL 148.14 -3.66 0.33 160.14 74.48 2.1_9.47_4.07 [NH3][C@@H](CCC(=O)O)C(=O)O 33032 23327 56-86-0 6893-26-1 aspartic natural GLY Glycine NA 75.07 -3.21 0 85.66 0.00 2.35_9.78 NCC(=O)O 750 750 56-40-6 56-40-6 other natural HIS Histidine DHI DHI 156.16 -2.52 0.23 168.04 82.38 1.77_9.18_6.1 [NH3][C@@H](Cc1c[nH]cn1)C(=O)O 6274 71083 71-00-1 351-50-8 histidine natural ILE Isoleucine DIL DIL 132.18 -1.76 2.89 171.40 85.73 2.23_9.76 [NH3][C@@H]([C@H](CC)C)C(=O)O 6306 76551 73-32-5 319-78-8 alanine natural LEU Leucine DLE DLE 132.18 -1.74 2.76 171.89 86.22 2.33_9.74 [NH3][C@@H](CC(C)C)C(=O)O 6106 439524 61-90-5 328-38-1 alanine natural LYS Lysine DLY DLY 148.20 -3.05 0.86 185.41 99.75 2.18_8.95_10.53 [NH3][C@@H](CCCC[NH3])C(=O)O 5962 57449 56-87-1 923-27-3 lysine natural MET Methionine MED MED 150.22 -2 1.54 175.07 89.40 2.28_9.21 [NH3][C@@H](CCSC)C(=O)O 6137 84815 63-68-3 348-67-4 methionine natural PHE Phenylalanine DPN DPN 166.20 -1.52 2.73 199.86 114.20 2.58_9.24 [NH3][C@@H](Cc1ccccc1)C(=O)O 6140 71567 63-91-2 673-06-3 phenylalanine natural PRO Proline DPR DPR 116.14 -2.54 2.36 143.40 57.74 2_10.6 [NH2]1[C@H](C(=O)O)CCC1 145742 8988 147-85-3 344-25-2 other natural SER Serine DSN DSN 106.10 -3.33 -0.74 117.37 31.71 2.21_9.15 [NH3][C@@H](CO)C(=O)O 5951 71077 56-45-1 312-84-5 serine natural THR Threonine DTH DTH 120.13 -2.98 -0.3 137.26 51.59 2.09_9.1 [NH3][C@@H]([C@@H](C)O)C(=O)O 6288 69435 72-19-5 632-20-2 serine natural TRP Tryptophan DTR DTR 205.23 -1.06 2.6 233.78 148.12 2.38_9.39 [NH3][C@@H](Cc1c[nH]c2c1cccc2)C(=O)O 6305 9060 73-22-3 153-94-6 tryptophan natural TYR Tyrosine DTY DTY 182.20 -2.26 1.97 208.29 122.63 2.2_9.11_10.07 [NH3][C@@H](Cc1ccc(cc1)O)C(=O)O 6057 71098 60-18-4 556-02-5 phenylalanine natural VAL Valine DVA DVA 118.15 -2.26 2.36 149.25 63.59 2.29_9.27 [NH3][C@@H](C(C)C)C(=O)O 6287 71563 72-18-4 640-68-6 alanine natural 004 Phenylglycine D004 PG9 152.17 -1.7 2.13 174.80 89.14 2.23_8.85_(predicted) [NH3][C@@H](c1ccccc1)C(=O)O 99291 70134 2935-35-5 875-74-1 phenylglycine non-natural 0A1 4-methoxy-Phenylalanine D0A1 NA 196.22 -1.44_(predicted) 2.81 229.12 143.45 2.23_9.44_(predicted) COc1ccc(cc1)C[C@@H](C(=O)O)[NH3] 2723935 6950205 6230-11-1 39878-65-4 phenylalanine non-natural 0AF 7-hydroxy-l-tryptophan D0AF NA 220.22 -0.75_(predicted) 2.06_(predicted) 238.99 153.33 2.23_9.2_9.67_(predicted) [NH3][C@H]([C](=O)=O)Cc1c[nH]c2c1cccc2O 439280 199528 314062-44-7 4350-07-6 tryptophan non-natural 0BN 4-carbamimidoyl-l-phenylalanine D0BN NA 209.25 -2.44_(predicted) 1.25_(predicted) 235.28 149.62 2.15_9.43_11.5_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)[C](=[NH2])=[NH2] 3040681 52820-75-4 phenylalanine non-natural 200 4-chloro-Phenylalanine D200 NA 199.63 -0.48 3.33 213.84 128.17 1.85_9.44_(predicted) [NH3][C@H]([C](=O)=O)Cc1ccc(cc1)Cl 736190 667429 14173-39-8 14091-08-8 phenylalanine non-natural 26P 2-amino-6-oxopimelic acid D26P NA 189.17 -1.20_(predicted) 1.38_(predicted) 205.31 119.65 1.77_9.33_3.08_(predicted) OC(=O)[C@H](CCC[C](=[C](=O)=O)=O)[NH3] 194695 75650-93-0 aspartic non-natural 2AG 2-Allyl-glycine D2AG NA 116.14 -2.26_(predicted) 1.77 141.88 56.22 2.3_9.6 [NH3][C@H](C(=O)O)CC=C 167529 6992334 16338-48-0 54594-06-8 alanine non-natural 2AS 3-methyl-aspartic acid D2AS NA 147.13 -2.41_(predicted) 0.33 155.96 70.29 1.87_9.68_3.55_(predicted) OC(=O)[C@H]([C@@H]([C](=O)=O)C)[NH3] 852 852 6667-60-3 6667-60-3 aspartic non-natural 2FM s-(difluoromethyl)-homocysteine D2FM NA 186.20 -1.41_(predicted) 2.19_(predicted) 188.28 102.61 1.95_9.5_(predicted) FC(SCC[C@@H](C(=O)O)[NH3])F methionine non-natural 2HF 2-fluoro-l-histidine D2HF NA 175.16 -2.62_(predicted) 1.23_(predicted) 170.57 84.91 0.79_9.32_1.74_8.75_(predicted) [NH3][C@H](C(=O)O)C[C@@H]1CN[C@@H](N1)F 6613474 50444-78-5 histidine non-natural 2HF1 2-fluoro-l-histidine D2H1 NA 174.15 -2.80_(predicted) 0.90_(predicted) 179.01 93.35 0.8_9.49_8.67_2.14_(predicted) [NH3][C@H](C(=O)O)Cc1cnc([nH]1)F 6613474 50444-78-5 histidine non-natural 2HF2 2-fluoro-l-histidine D2H2 NA 174.15 -2.80_(predicted) 0.90_(predicted) 179.00 93.34 0.79_9.32_1.74_8.75_(predicted) [NH3][C@H](C(=O)O)Cc1c[nH]c(n1)F 6613474 50444-78-5 histidine non-natural 2NP l-2-amino-6-methylene-pimelic acid D2NP NA 187.19 -0.68_(predicted) 3.28_(predicted) 218.01 132.34 2.16_9.53_4.53_(predicted) OC(=O)[C@H](CCC[C](=[C](=O)=O)=C)[NH3] aspartic non-natural 32T 3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine D32T NA 210.25 -0.63_(predicted) 2.18_(predicted) 220.90 135.24 2.74_9.37_(predicted) O=[C](=O)[C@H](Cc1c[nH]c2c1scc2)[NH3] tryptophan non-natural 3CF 3-cyano-phenylalanine D3CF NA 191.21 -1.69_(predicted) 2.01_(predicted) 218.68 133.02 1.52_0.42_(predicted) N#Cc1cccc(c1)C[C@@H](C(=O)O)[NH3] 2734509 7009411 57213-48-6 263396-43-6 phenylalanine non-natural 3FG (2s)-amino(3,5-dihydroxyphenyl)-ethanoic acid D3FG NA 184.17 -2.41_(predicted) 0.8 191.73 106.07 1.37_8.01_8.78_10.82_(predicted) OC(=O)[C@H](c1cc(O)cc(c1)O)[NH3] 443586 162870-29-3 phenylglycine non-natural 3GL 4-hydroxy-glutamic-acid D3GL NA 163.13 -3.18_(predicted) -0.72 167.87 82.21 1.68_9.16_3.5-(COO-)_(predicted) OC(=O)[C@H](C[C@@H]([C](=O)=O)O)[NH3] 56614-13-2 aspartic non-natural 3MY 3-Chloro-tyrosine D3MY 3MY 216.64 -1.14_(predicted) 2.56_(predicted) 224.29 138.63 1.56_9.47_7.84_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)Cl)O)[NH3] 110992 7423-93-0 35608-63-0 phenylalanine non-natural 4BF 4-Bromo-phenylalanine D4BF NA 245.09 -0.72_(predicted) 3.42 225.92 140.26 1.81_9.44_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)Br 671214 671215 24250-84-8 62561-74-4 phenylalanine non-natural 4CF 4-cyano-phenylalanine D4CF NA 191.21 -1.69_(predicted) 2.01_(predicted) 218.69 133.03 1.52_9.42_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)C#N 104531-20-6 167479-78-9 phenylalanine non-natural 4CY nitrilo-l-methionine D4CY NA 161.20 -2.31_(predicted) 1.29_(predicted) 174.30 88.64 1.34_9.5_(predicted) N#CSCC[C@@H](C(=O)O)[NH3] methionine non-natural 4FW 4-fluoro-tryptophan D4FW NA 223.22 -1.07 2.51_(predicted) 236.48 150.82 2.18_9.36_(predicted) OC(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)[NH3] 25631-17-8 110221-04-0 tryptophan non-natural 4HMP 4-hydroxymethyl-phenylalanine D4HZ NA 196.22 -2.29_(predicted) 1.58 229.11 143.45 2.23_9.44_(predicted) OCc1ccc(cc1)C[C@@H](C(=O)O)[NH3] 193505 15742-88-8 15720-17-9 phenylalanine non-natural 4HT 4-hydroxy-tryptophan D4HT NA 220.22 -0.75_(predicted) 2.06_(predicted) 239.24 153.57 2.2_9.61_9.34_(predicted) O=[C](=O)[C@H](Cc1c[nH]c2c1c(O)ccc2)[NH3] 25242-90-4 tryptophan non-natural 4IN 4-amino-l-tryptophan D4IN NA 220.25 -1.96_(predicted) 1.73_(predicted) 240.13 154.47 1.84_9.4_3.24_(predicted) OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)[NH3] 540770-50-1 tryptophan non-natural 4PH 4-methyl-phenylalanine D4PH NA 180.22 -1.04_(predicted) 3.15 219.58 133.92 2.58_9.47_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)C 151513 7015862 1991-87-3 49759-61-7 phenylalanine non-natural 6CL 6-carboxylysine D6CL NA 191.21 -5.00_(predicted) -1.86 215.67 130.00 1.85_9.83_9.65_2.42_(predicted) [NH3][C@H](C(=O)O)CCC[C@H]([C](=O)=O)[NH3] aspartic non-natural 6CW 6-chloro-l-tryptophan D6CW NA 238.67 0.23_(predicted) 3.04_(predicted) 247.22 161.56 2.1_9.4_(predicted) O=[C](=O)[C@H](Cc1c[nH]c2c1ccc(c2)Cl)[NH3] 10062693 33468-35-8 56632-86-1 tryptophan non-natural AA4 2-amino-5-hydroxypentanoic acid DAA4 NA 134.15 -3.34_(predicted) 0.25 159.95 74.28 2.36_9.22_(predicted) OCCC[C@@H](C(=O)O)[NH3] 6152-89-2 serine non-natural ABA 2-Aminobutyric acid DABA DBB 103.12 -2.53 1.81 126.36 40.69 2.62_9.53_(predicted) CC[C@@H]([C](=O)=O)[NH3] 80283 439691 1492-24-6 2623-91-8 alanine non-natural ACZ cis-amiclenomycin DACZ NA 198.26 -2.28_(predicted) 1.67_(predicted) 240.86 155.19 2.63_9.74_9.51_(predicted) [NH3][C@H](C(=O)O)CC[C@@H]1C=C[C@@H](C=C1)[NH3] 99594 53696-70-1 53696-70-1 alanine non-natural ADAM Adamanthane DADM NA 223.31 1.33_(predicted) 4.22_(predicted) 279.98 194.32 2.58_9.51_(predicted) [NH3][C@H]([C](=O)=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 alanine non-natural AGM 5-methyl-arginine DAGM NA 190.24 -0.79_(predicted) 0.38_(predicted) 222.52 136.86 2.48_9.12_12.39_(predicted) C[C@H]([NH]=[C](=[NH2])=[NH2])CC[C@@H](C(=O)O)[NH3] arginine non-natural AHB beta-hydroxyasparagine DAHB NA 149.12 -5.07_(predicted) -1.51_(predicted) 149.18 63.52 1.8_7.89_12.64-(COH)_(predicted) OC(=O)[C@H]([C@@H](C(=O)N)O)[NH3] asparagine non-natural AHP 2-Aminoheptanoic acid DAHP NA 146.21 -1.03_(predicted) 3.39 193.71 108.04 2.85_9.53_(predicted) CCCCC[C@@H](C(=O)O)[NH3] 1115-90-8 1115-90-8 alanine non-natural ALC 3-cyclohexyl-alanine DALC ZAL 172.25 -0.58 3.88 222.48 136.82 2.73_9.52_(predicted) [NH3][C@H](C(=O)O)CC1CCCCC1 712421 736026 27527-05-5 58717-02-5 alanine non-natural ALN 1-Naphthyl-alanine DALN NA 215.25 -0.22 3.87 251.30 165.63 2.61_9.42_(predicted) O=[C](=O)[C@H](Cc1cccc2c1cccc2)[NH3] 2724883 55516-54-6 78306-92-0 phenylalanine non-natural ALO Allo-threonine DALO 2TL 119.12 -2.98 -0.3 137.59 51.92 2.23_0.99_(predicted) [NH3][C@H](C(=O)O)[C@H](C)O 99289 90624 28954-12-3 24830-94-2 serine non-natural ANTH 3-(9-anthryl)-alanine DNTL NA 266.31 1.09_(predicted) 5.07 306.92 221.26 2.73_9.38_(predicted) OC(=O)[C@H](Cc1c2ccccc2cc2c1cccc2)[NH3] 100896-08-0 phenylalanine non-natural APD 3-Methyl-phenylalanine DAPD NA 180.22 -1.04_(predicted) 3.2 219.56 133.90 2.58_9.45_(predicted) OC(=O)[C@H](Cc1cccc(c1)C)[NH3] 2761494 114926-37-3 phenylalanine non-natural APM m-amidinophenyl-3-alanine DAPM NA 209.25 -0.82_(predicted) 1.25_(predicted) 235.25 149.58 2.15_9.41_11.46_(predicted) OC(=O)[C@H](Cc1cccc(c1)[C](=[NH2])=[NH2])[NH3] phenylalanine non-natural ARO c-gamma-hydroxy arginine DARO NA 192.22 -2.16_(predicted) -1.19_(predicted) 210.69 125.03 2.2_8.75_12.11_(predicted) O[C@H](C[C@@H](C(=O)O)[NH3])C[NH]=[C](=[NH2])=[NH2] 61370-10-3 arginine non-natural AS2 (2r)-2-amino-4-oxobutanoic acid DAS2 AS2 117.10 -3.05_(predicted) 0.45 130.36 44.70 1.95_8.98_(predicted) O=CC[C@@H]([C](=O)=O)[NH3] 15106-57-7 15106-57-7 other non-natural AZDA azido-alanine DZDA NA 131.11 -1.58_(predicted) 2.11_(predicted) 139.29 53.63 1.66_8.94_4.27_(predicted) [NH3][C@H]([C](=O)=O)CN=[N]=N 55785 55785 105661-40-3 105661-40-3 other non-natural BB8 Phenylserine DBB8 NA 182.20 -2.52_(predicted) 1.05 205.40 119.74 2.16_8.88_(predicted) O[C@H]([C@@H](C(=O)O)[NH3])c1ccccc1 73562 672406 32946-42-2 109120-55-0 phenylalanine non-natural BCS benzylcysteine DBCS NA 212.29 -1.22_(predicted) 2.37_(predicted) 243.78 158.12 2.42_9.14_(predicted) [NH3][C@H](C(=O)O)CSCc1ccccc1 193613 3054-01-1 23032-53-3 phenylalanine non-natural BHD beta-hydroxyaspartic acid DBHD NA 148.09 -2.65_(predicted) -1.11 144.23 58.57 2.57_9.08_2.8-(COO-)_(predicted) O=[C](=O)[C@H]([C@@H]([C](=O)=O)[NH3])O 7298-99-9 aspartic non-natural BIF 4,4-biphenylalanine DBIF NA 242.29 0.22_(predicted) 4.63 289.66 204.00 2.49_9.44_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1 2761815 155760-02-4 170080-13-4 phenylalanine non-natural BIU 5-bromo-l-isoleucine DBIU NA 211.08 -1.45_(predicted) 2.75 196.65 110.99 2.26_9.56_(predicted) C[C@H]([C@@H](C(=O)O)[NH3])CCBr alanine non-natural BTH3 3-(3-benzothienyl)-alanine DTH9 NA 221.28 0.49_(predicted) 3.30_(predicted) 239.68 154.02 2.36_9.34_(predicted) O=[C](=O)[C@H](Cc1csc2c1cccc2)[NH3] 72120-71-9 111139-55-0 tryptophan non-natural BTR 6-bromo-tryptophan DBTR NA 284.13 -0.59_(predicted) 3.10_(predicted) 258.06 172.40 2.04_9.4_(predicted) OC(=O)[C@H](Cc1c[nH]c2c1ccc(c2)Br)[NH3] 52448-17-6 496930-10-0 tryptophan non-natural BUG Tertleucine DBUG NA 132.18 -1.77 2.76 166.25 80.58 2.79_9.32_(predicted) [NH3][C@@H](C(C)(C)C)C(=O)O 164608 6950340 20859-02-3 26782-71-8 alanine non-natural C2N 3-chloro-l-alanine DC2N C2N 123.54 -1.89_(predicted) 0.91 123.21 37.55 1.7_8.52_(predicted) ClC[C@@H]([C](=O)=O)[NH3] 439772 2731-73-9 39217-38-4 alanine non-natural CAN canaline DCAN NA 135.14 -3.90_(predicted) -0.30_(predicted) 152.27 66.60 2.24_9.46_4.4-(NH2)_(predicted) [NH3][C@H](C(=O)O)CCON 441443 496-93-5 128395-79-9 other non-natural CCS carboxymethylated cysteine DCCS NA 179.19 -2.24_(predicted) 1.35_(predicted) 183.74 98.08 1.84_9.14_4.05_(predicted) O=[C](=O)CSC[C@@H](C(=O)O)[NH3] 193653 6452242 638-23-3 50698-76-5 aspartic non-natural CHG Cyclohexylglycine DCHG NA 158.22 -0.9 3.44 201.13 115.47 2.67_9.58_(predicted) [NH3][C@H](C(=O)O)C1CCCCC1 736848 736849 14328-51-9 14328-52-0 alanine non-natural CHP 3-chloro-4-hydroxy-phenylglycine DCHP NA 202.62 -1.43_(predicted) 2.15 198.79 113.13 1.28_8.85_7.82_(predicted) OC(=O)[C@H](c1ccc(c(c1)Cl)O)[NH3] phenylglycine non-natural CIR Citrulline DCIR NA 175.19 -3.19 -0.14_(predicted) 198.96 113.30 2.27_9.23_(predicted) OC(=O)[C@H](CCC[NH]=[C](=O)=[NH2])[NH3] 9750 637599 372-75-8 13594-51-9 arginine non-natural CNP2 2-cyano-phenylalanine D2CF NA 191.21 -1.69_(predicted) 2.21 218.05 132.39 1.53_9.35_(predicted) N#Cc1ccccc1C[C@@H](C(=O)O)[NH3] 2761502 263396-42-5 263396-41-4 phenylalanine non-natural CP24 2,4-dichloro-phenylalanine D24E NA 235.09 -0.15_(predicted) 4.24 228.93 143.26 1.46_9.36_(predicted) OC(=O)[C@H](Cc1ccc(cc1Cl)Cl)[NH3] 2761497 6993648 111119-36-9 114872-98-9 phenylalanine non-natural CP34 3,4-dichloro-phenylalanine D34E NA 235.09 -0.15_(predicted) 3.95 229.65 143.98 1.45_9.42_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)Cl)Cl)[NH3] 2761498 52794-99-7 52794-98-6 phenylalanine non-natural CPA3 3-Cyclopentyl-alanine DCPE NA 157.21 0.07_(predicted) 3.37 202.67 117.01 2.67_9.52_(predicted) [NH3][C@H]([C](=O)=O)CC1CCCC1 alanine non-natural CPG2 2-Chloro-phenylglycine DCG6 NA 185.61 -0.19_(predicted) 2.84 189.86 104.20 1.57_8.87_(predicted) O=[C](=O)[C@H](c1ccccc1Cl)[NH3] 141315-50-6 86169-24-6 phenylglycine non-natural CPG3 3-Chloro-phenylglycine DCG5 NA 186.62 -1.08_(predicted) 2.84 190.74 105.08 1.57_8.74_(predicted) OC(=O)[C@H](c1cccc(c1)Cl)[NH3] phenylglycine non-natural CPG4 4-Chloro-phenylglycine DCGD NA 186.62 -1.08_(predicted) 2.84 190.76 105.10 1.56_8.79_(predicted) [NH3][C@@H](c1ccc(cc1)Cl)C(=O)O phenylglycine non-natural CPH2 2-chloro-Phenylalanine DCF6 NA 200.64 -0.78_(predicted) 3.42 212.81 127.14 1.86_9.37_(predicted) OC(=O)[C@H](Cc1ccccc1Cl)[NH3] 2761491 103616-89-3 80126-50-7 phenylalanine non-natural CSA s-acetonylcysteine DCSA NA 178.23 -2.96_(predicted) 0.63_(predicted) 198.53 112.86 2.16_8.93_(predicted) CC(=O)CSC[C@@H](C(=O)O)[NH3] other non-natural CSE Selenocysteine DCSE NA 168.05 -2.91_(predicted) 0.68_(predicted) 137.70 52.04 1.27_8.42_(predicted) [NH3][C@H]([C](=O)=O)C[SeH] 10236-58-5 cysteine non-natural CTE 7-chloro-tryptophan DCTE DTE 238.67 0.23_(predicted) 3.04_(predicted) 246.42 160.76 2.15_9.4_(predicted) [NH3][C@H]([C](=O)=O)Cc1c[nH]c2c1cccc2Cl 73945-46-7 75102-74-8 tryptophan non-natural CTH 4-chloro-threonine DCTH NA 154.57 -3.39_(predicted) -0.06 153.29 67.63 1.73_8.96_(predicted) ClC[C@H]([C@@H](C(=O)O)[NH3])O 132958-66-8 serine non-natural D4P 4-Hydroxy-phenylglycine DD4P GHP 168.17 -2.06_(predicted) 1.5 183.66 97.99 1.74_8.75_9.59_(predicted) OC(=O)[C@H](c1ccc(cc1)O)[NH3] 36143 89853 32462-30-9 22818-40-2 phenylglycine non-natural DAB Diaminobutyric acid DDAB NA 119.14 -4.64 -0.13 140.05 54.39 2.55_8.26_9.99_(predicted) [NH3]CC[C@@H]([C](=O)=O)[NH3] 26908-94-1 lysine non-natural DAH 3,4-Dihydroxy-phenylalanine DDAH NA 198.20 -2.74 1.37 214.52 128.86 1.65_9.06_9.69_12.74_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)O)O)[NH3] 6047 92222 59-92-7 5796-17-8 phenylalanine non-natural DBY 3,5-dibromotyrosine DDBY NA 339.99 -0.38_(predicted) 3.31_(predicted) 259.58 173.92 1.35_9.44_6.75_(predicted) OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)[NH3] 67532 300-38-9 50299-42-8 phenylalanine non-natural DDZ 3,3-dihydroxy-alanine DDDZ NA 122.10 -4.57_(predicted) -1.05_(predicted) 124.84 39.18 1.72_8.36_11.91_13.78_(predicted) OC([C@@H](C(=O)O)[NH3])O serine non-natural DILE Diethylalanine D2EL NA 146.21 -1.32_(predicted) 3.39 185.21 99.55 2.85_9.58_(predicted) CCC([C@@H](C(=O)O)[NH3])CC 14328-53-1 14328-53-1 alanine non-natural DIPH 3,3-diphenylalanine D2F1 NA 242.29 0.04_(predicted) 4.14 285.51 199.85 2.44_9.41_(predicted) [NH3][C@@H]([C@H](c1ccccc1)c1ccccc1)C(=O)O 149597-92-2 149597-91-1 phenylalanine non-natural DMK 3,3-dimethyl aspartic acid DDMK NA 160.15 -1.17_(predicted) 0.94 176.26 90.60 2.01_9.74_4.3_(predicted) O=[C](=O)[C@H](C([C](=O)=O)(C)C)[NH3] aspartic non-natural DMP3 3-ethyl-phenylalanine DDF4 NA 194.25 -0.61_(predicted) 3.98 242.19 156.52 2.62_9.45_(predicted) CCc1cccc(c1)C[C@@H](C(=O)O)[NH3] phenylalanine non-natural DPP 2,3-Diaminopropanoic acid DDPP 2RA 105.12 -3.42_(predicted) -0.57 116.32 30.66 2.1_6.59_8.09_(predicted) [NH3]C[C@@H]([C](=O)=O)[NH3] 97328 4033-39-0 1915-96-4 lysine non-natural ESC Ethionine DESC NA 164.25 -1.99_(predicted) 1.95 196.56 110.90 2.61_9.5_(predicted) CCSCC[C@@H](C(=O)O)[NH3] 25674 92124 13073-35-3 535-32-0 methionine non-natural F2F 3,4-Difluoro-phenylalanine DF2F NA 202.18 -1.21_(predicted) 2.49_(predicted) 208.48 122.82 1.4_9.42_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)F)F)[NH3] 716295 31105-90-5 249648-08-6 phenylalanine non-natural FCL 3-chloro-Phenylalanine DFCL NA 200.64 -0.78_(predicted) 3.28 213.76 128.10 1.85_9.42_(predicted) OC(=O)[C@H](Cc1cccc(c1)Cl)[NH3] 2761492 7009409 80126-51-8 80126-52-9 phenylalanine non-natural FGA4 4-Fluoro-glutamic acid D4FG NA 166.13 -3.03_(predicted) 1.45_(predicted) 162.47 76.81 1.78_9.45_3.64_(predicted) OC(=O)[C@H](C[C@@H](C(=O)O)F)[NH3] 91383-47-0 149117-03-3 aspartic non-natural FGL 2-amino-propanedioic acid DFGL NA 118.07 -1.84_(predicted) -0.54 114.97 29.30 0.45_8.5_3.01_(predicted) [NH3]C([C](=O)=O)[C](=O)=O 1068-84-4 aspartic non-natural FLA Trifluoro-alanine DFLA TDD 144.07 -2.25_(predicted) 0.64 119.94 34.28 1.02_4.73_(predicted) [NH3][C@@H](C(F)(F)F)C(=O)O alanine non-natural FPG2 2-Fluoro-phenylglycine DFP6 NA 170.16 -1.60_(predicted) 2.27 182.98 97.31 1.58_8.96_(predicted) OC(=O)[C@H](c1ccccc1F)[NH3] phenylglycine non-natural FPG3 3-Fluoro-phenylglycine DFP7 NA 170.16 -1.60_(predicted) 2.27 183.32 97.66 1.57_8.96_(predicted) OC(=O)[C@H](c1cccc(c1)F)[NH3] phenylglycine non-natural FPG4 4-Fluoro-phenylglycine DFP8 NA 170.16 -1.60_(predicted) 2.27 180.04 94.38 1.57_8.96_(predicted) [NH3][C@@H](c1ccc(cc1)F)C(=O)O 853015 124515 19883-57-9 93939-74-3 phenylglycine non-natural FPH2 2-Fluoro-Phenylalanine DFF2 NA 184.19 -1.31_(predicted) 2.39_(predicted) 202.75 117.09 1.86_9.33_(predicted) OC(=O)[C@H](Cc1ccccc1F)[NH3] 716319 716322 19883-78-4 122839-51-4 phenylalanine non-natural FPH3 3-Fluoro-Phenylalanine DFF3 NA 184.19 -1.31_(predicted) 2.75 203.08 117.42 1.86_9.41_(predicted) OC(=O)[C@H](Cc1cccc(c1)F)[NH3] 716315 19883-77-3 2629-54-1 phenylalanine non-natural FT6 6-fluoro-l-tryptophan DFT6 NA 223.22 -0.78 2.51_(predicted) 236.80 151.14 2.13_9.4_(predicted) OC(=O)[C@H](Cc1c[nH]c2c1ccc(c2)F)[NH3] 19310-00-0 108391-82-8 tryptophan non-natural FTR 5-Fluoro-tryptophan DFTR NA 223.22 -0.71 2.51_(predicted) 239.19 153.53 2.12_9.4_(predicted) [NH3][C@H](C(=O)O)Cc1c[nH]c2c1cc(F)cc2 97749-24-1 16626-02-1 tryptophan non-natural FUA2 (2-furyl)-alanine DFUO NA 156.16 -2.31_(predicted) 1.85 177.78 92.12 1.34_9.18_(predicted) OC(=O)[C@H](Cc1ccco1)[NH3] 2761503 127682-08-0 110772-46-8 histidine non-natural FVAL 3-Fluoro-valine DFVL NA 136.15 -2.40_(predicted) 1.37_(predicted) 152.86 67.20 2.35_8.43_(predicted) [NH3][C@@H](C(F)(C)C)C(=O)O alanine non-natural GBUT 2-Amino-4-guanidinobutryric acid DGBT NA 161.18 -0.66_(predicted) -0.58_(predicted) 183.35 97.69 2.31_9.7_12.32_(predicted) O=[C](=O)[C@H](CC[NH]=[C](=[NH2])=[NH2])[NH3] arginine non-natural GDPR 2-Amino-3-guanidinopropionic acid DGPA NA 147.16 -1.02_(predicted) -0.94_(predicted) 159.06 73.39 2.06_6.75_12.24_(predicted) [NH3][C@H]([C](=O)=O)C[NH]=[C](=[NH2])=[NH2] arginine non-natural GGB Canavanine DGGB NA 176.17 -3.20_(predicted) -0.48_(predicted) 192.41 106.75 2.1_9.16_6.64-(N)_(predicted) [NH3][C@H]([C](=O)=O)CCON=C(N)N 439202 543-38-4 arginine non-natural GHG (2s,4s)-2,5-diamino-4-hydroxy-5-oxopentanoic acid DGHG NA 162.14 -3.83_(predicted) -1.11_(predicted) 171.10 85.44 1.93_8.94_(predicted) NC(=O)[C@H](C[C@@H]([C](=O)=O)[NH3])O asparagine non-natural GME 5-o-methyl-glutamic acid DGME NA 162.16 -3.18_(predicted) 0.82 185.52 99.86 2.02_9.51_(predicted) COC(=O)CC[C@@H](C(=O)O)[NH3] 68662 111219 1499-55-4 6461-04-7 aspartic non-natural HCS homocysteine DHCS NA 136.19 -2.72_(predicted) 0.88_(predicted) 147.98 62.32 2.46_9.41_10.18_(predicted) [NH3][C@H](C(=O)O)CCS 91552 6027-13-0 cysteine non-natural HGA glutamine hydroxamate DHGA SD3 163.15 -4.25_(predicted) -0.48_(predicted) 174.39 88.72 1.93_9.46_8.91-(OH)_(predicted) ONC(=O)CC[C@@H](C(=O)O)[NH3] asparagine non-natural HHK (2s)-2,8-diaminooctanoic acid DHHK NA 176.26 -2.34_(predicted) 2.06 230.11 144.45 2.84_9.44_10.29_(predicted) [NH3]CCCCCC[C@@H](C(=O)O)[NH3] lysine non-natural HIL4 4-Hydroxy-L-isoleucine DHIL NA 148.18 -2.82_(predicted) 0.65 175.95 90.28 2.46_9.22_(predicted) C[C@H]([C@@H]([C@@H](C(=O)O)[NH3])C)O 2773624 781658-23-9 serine non-natural HL2 (2s,3r)-2-amino-3-hydroxy-4-methylpentanoic acid DHL2 NA 148.18 -2.65_(predicted) 0.76 175.73 90.07 2.44_8.99_(predicted) CC([C@H]([C@@H](C(=O)O)[NH3])O)C serine non-natural HLEU Homoleucine DHL1 NA 145.20 -0.44_(predicted) 2.64_(predicted) 191.57 105.91 2.85_9.53_(predicted) [NH3][C@H]([C](=O)=O)CCC(C)C alanine non-natural HLU beta-hydroxyleucine DHLU NA 147.17 -1.77_(predicted) 0.76 178.34 92.68 2.44_8.99_(predicted) CC([C@@H]([C@@H]([C](=O)=O)[NH3])O)C 134611 5817-22-1 serine non-natural HOX 4-amino-L-phenylalanine DHOX NA 181.21 -2.2 1.39 208.82 123.15 1.54_9.52_4.24_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)N 151001 943-80-6 102281-45-8 phenylalanine non-natural HPE Homophenylalanine DHPE NA 180.22 -1.2 3.15 218.78 133.11 2.55_9.52_(predicted) [NH3][C@H](C(=O)O)CCc1ccccc1 2724505 943-73-7 82795-51-5 phenylalanine non-natural HQA 3-(8-hydroxyquinolin-3-yl)-l-alanine DHQA NA 233.24 -1.50_(predicted) 2.20_(predicted) 255.25 169.59 1.48_9.66_2.66_9.4_(predicted) OC(=O)[C@H](Cc1cnc2c(c1)cccc2O)[NH3] phenylalanine non-natural HRG homoarginine DHRG NA 190.24 -3.9 0.31_(predicted) 225.15 139.49 2.49_9.45_12.23_(predicted) [NH2]=[C](=[NH]CCCC[C@@H](C(=O)O)[NH3])=[NH2] 156-86-5 110798-13-5 arginine non-natural HRP 5-Hydroxy-tryptophan DHRP NA 221.23 -1.64_(predicted) 2.06_(predicted) 242.85 157.19 2.15_9.18_9.63_(predicted) OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)[NH3] 439280 4350-09-8 tryptophan non-natural HSER homoserine DHSE NA 120.13 -3.69_(predicted) -0.3 137.74 52.08 2.23_9.16_(predicted) OCC[C@@H](C(=O)O)[NH3] 12647 2724170 672-15-1 6027-21-0 serine non-natural HTR beta-hydroxy-tryptophane DHTR NA 221.23 -2.39_(predicted) 1.16_(predicted) 238.50 152.84 2.3_8.83_(predicted) OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)[NH3] tryptophan non-natural HVA 3-hydroxy-l-valine DHVA DHV 133.15 -2.55_(predicted) 0.05 152.99 67.33 2.34_9.08_(predicted) [NH3][C@@H](C(O)(C)C)[C](=O)=O 192763 2280-27-5 2280-28-6 serine non-natural I2M 3-methyl-l-alloisoleucine DI2M NA 146.21 -1.28_(predicted) 2.64_(predicted) 184.17 98.51 2.85_9.31_(predicted) CCC([C@@H](C(=O)O)[NH3])(C)C alanine non-natural IGL alpha-amino-2-indanacetic acid DIGL NA 191.23 -0.23_(predicted) 3.33 226.06 140.40 2.4_9.56_(predicted) [NH3][C@H]([C](=O)=O)[C@@H]1Cc2c(C1)cccc2 alanine non-natural IIL Allo-Isoleucine DIIL NA 132.18 -1.76 2.89 171.18 85.52 2.79_9.59_(predicted) CC[C@H]([C@@H](C(=O)O)[NH3])C 94206 1509-34-8 1509-35-9 alanine non-natural ILX 4,5-dihydroxy-isoleucine DILX NA 163.17 -2.99_(predicted) -0.18_(predicted) 187.58 101.92 2.2_8.9_(predicted) OC[C@@H]([C@@H]([C@@H]([C](=O)=O)[NH3])C)O serine non-natural IYR 3-iodo-tyrosine DIYR NA 308.09 -1.11_(predicted) 2.58_(predicted) 228.89 143.23 1.54_9.5_8.16_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)I)O)[NH3] 439744 70-78-0 phenylalanine non-natural KYN kynurenine DKYN NA 209.22 -2.18_(predicted) 1.63 229.38 143.72 1.19_8.96_2.43_(predicted) OC(=O)[C@H](CC(=O)c1ccccc1N)[NH3] 161166 1152206 2922-83-0 13441-51-5 phenylalanine non-natural LDO 6-hydroxy-l-norleucine DLDO DDO 148.18 -2.98_(predicted) 0.84 182.18 96.52 2.46_9.53_(predicted) OCCCC[C@@H](C(=O)O)[NH3] 97725 6033-32-5 serine non-natural LE1 Penicillamine DLE1 LEI 150.22 -1.78 1.31_(predicted) 162.89 77.23 2.56_9.09_9.85_(predicted) [NH3][C@@H](C(S)(C)C)C(=O)O 5852 1113-41-3 52-67-5 cysteine non-natural LED (4r)-5-oxo-l-leucine DLED NA 146.16 -3.00_(predicted) 0.77_(predicted) 173.37 87.71 2.25_9.51_(predicted) O=C[C@@H](C[C@@H](C(=O)O)[NH3])C other non-natural LEF (4s)-5-fluoro-l-leucine DLEF NA 150.17 -1.87_(predicted) 1.90_(predicted) 175.89 90.23 2.52_9.52_(predicted) FC[C@H](C[C@@H](C(=O)O)[NH3])C alanine non-natural LME (3r)-3-methyl-l-glutamic acid DLME NA 161.16 -2.19_(predicted) 0.79 176.87 91.21 2.02_9.6_4.24_(predicted) O=[C](=O)C[C@H]([C@@H](C(=O)O)[NH3])C aspartic non-natural LMQ 3-methyl-l-glutamine DLMQ NA 161.18 -3.72_(predicted) -0.21 180.35 94.68 2.26_9.38_(predicted) NC(=O)C[C@@H]([C@@H](C(=O)O)[NH3])C asparagine non-natural LVG vinylglycine DLVG NA 101.10 -1.67_(predicted) 1.13 121.26 35.60 2.42_8.95_(predicted) C=C[C@@H]([C](=O)=O)[NH3] 156126 70982-53-5 alanine non-natural LVN 4-oxo-l-valine DLVN NA 131.13 -2.48_(predicted) 0.59 150.07 64.41 2.12_9.05_(predicted) O=C[C@H]([C@@H]([C](=O)=O)[NH3])C other non-natural M2S 3,3-dimethyl-methionine sulfoxide DM2S NA 194.27 -3.08_(predicted) 1.73_(predicted) 217.36 131.70 2_9.3_(predicted) C[S@@](=O)CC([C@@H](C(=O)O)[NH3])(C)C other non-natural ME0 hydroxy-l-methionine DME0 NA 166.22 -2.95_(predicted) 0.66_(predicted) 184.55 98.89 2.23_9.5_(predicted) OCSCC[C@@H](C(=O)O)[NH3] methionine non-natural MEG (3s)-3-methyl-l-glutamic acid DMEG NA 161.16 -2.19_(predicted) 0.79 176.72 91.06 2.02_9.6_4.25_(predicted) O=[C](=O)C[C@@H]([C@@H](C(=O)O)[NH3])C aspartic non-natural MEN n-methyl-asparagine DMEN MND 147.15 -4.12_(predicted) -1.05 164.52 78.86 2.14_8.43_(predicted) CNC(=O)C[C@@H](C(=O)O)[NH3] 100393 7175-34-0 86070-35-1 asparagine non-natural MEQ n5-methyl-glutamine DMEQ NA 161.18 -3.76_(predicted) 0.01_(predicted) 188.27 102.61 2.23_9.31_(predicted) CNC(=O)CC[C@@H](C(=O)O)[NH3] asparagine non-natural MHO s-oxymethionine DMHO NA 166.22 -3.91_(predicted) 0.77_(predicted) 183.35 97.68 1.74_9.51_(predicted) C[S@@](=O)CC[C@@H](C(=O)O)[NH3] 158980 3226-65-1 methionine non-natural MOT5 5-Methoxy-tryptophan D5XW NA 235.26 -1.31_(predicted) 2.38_(predicted) 267.48 181.82 2.22_9.42_(predicted) COc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)[NH3] 25197-96-0 89496-02-6 tryptophan non-natural MP34 3,4-Dimethyl-phenylalanine DM34 NA 193.24 0.20_(predicted) 3.7 240.27 154.61 2.67_9.47_(predicted) O=[C](=O)[C@H](Cc1ccc(c(c1)C)C)[NH3] 142995-28-6 phenylalanine non-natural MPH2 2-Methyl-phenylalanine D2MF NA 180.22 -1.04_(predicted) 3.12 217.69 132.02 2.58_9.46_(predicted) OC(=O)[C@H](Cc1ccccc1C)[NH3] 2761493 80126-53-0 phenylalanine non-natural MTR5 5-Methyl-tryptophan D5MW NA 219.26 -0.92_(predicted) 2.78_(predicted) 255.65 169.98 2.61_9.41_(predicted) Cc1cc2c(C[C@@H](C(=O)O)[NH3])c[nH]c2cc1 150990 154-06-3 99295-79-1 tryptophan non-natural MTR6 6-Methyl-tryptophan D6MW NA 219.26 -0.92_(predicted) 2.78_(predicted) 255.63 169.97 2.61_9.41_(predicted) OC(=O)[C@H](Cc1c[nH]c2c1ccc(c2)C)[NH3] 164910 1991-93-1 tryptophan non-natural MTY m-Tyrosine DMTY NA 182.20 -1.76_(predicted) 1.98 206.75 121.09 2_9.14_9.52_(predicted) OC(=O)[C@H](Cc1cccc(c1)O)[NH3] 6950578 6950580 587-33-7 32140-49-1 phenylalanine non-natural NAL 2-Naphthyl-alanine DNAL NA 216.26 -0.15 4 253.11 167.45 2.61_9.44_(predicted) OC(=O)[C@H](Cc1ccc2c(c1)cccc2)[NH3] 185915 58438-03-2 76985-09-6 phenylalanine non-natural NAO1 5-hydroxy-1-naphthalene D51N NA 232.25 -0.51_(predicted) 3.18_(predicted) 260.31 174.65 2.24_9.25_9.81_(predicted) OC(=O)[C@H](Cc1cccc2c1cc(O)cc2)[NH3] phenylalanine non-natural NAO2 6-hydroxy-2-naphthalene D62N NA 232.25 -0.51_(predicted) 3.18_(predicted) 261.20 175.53 2.23_9.27_9.82_(predicted) OC(=O)[C@H](Cc1ccc2c(c1)cc(cc2)O)[NH3] phenylalanine non-natural NIY meta-nitro-tyrosine DNIY NA 226.19 -0.50_(predicted) 2.15 233.44 147.78 0.96_9.48_6.3-(OH)_(predicted) O=[C](=O)[C@H](Cc1ccc(c(c1)N(=O)=O)O)[NH3] 65124 621-44-3 32988-39-9 phenylalanine non-natural NLE Norleucine DNLE DNE 131.17 -1.53 2.89 171.92 86.26 2.79_9.53_(predicted) CCCC[C@@H]([C](=O)=O)[NH3] 21236 456468 327-57-1 327-56-0 alanine non-natural NVA Norvaline DNVA NA 117.15 -1.86 2.36 149.67 64.01 2.36_9.76 CCC[C@@H]([C](=O)=O)[NH3] 65098 439575 6600-40-4 2013-12-9 alanine non-natural OAS o-acetylserine DOAS NA 148.14 -3.48_(predicted) 0.18 164.71 79.05 1.86_8.6_(predicted) CC(=O)OC[C@@H](C(=O)O)[NH3] 99478 5147-00-2 44901-25-9 other non-natural OBF (2s)-2-amino-4,4-difluorobutanoic acid DOBF NA 140.11 -2.16_(predicted) 0.75 141.26 55.60 1.79_9.36_(predicted) [NH3][C@H](C(=O)O)CC(F)F 121960-22-3 alanine non-natural OCY s-(2-hydroxyethyl)-l-cysteine DOCY NA 165.21 -2.52_(predicted) 0.19_(predicted) 184.75 99.09 2.26_9.14_(predicted) OCCSC[C@@H]([C](=O)=O)[NH3] 119224 6367-98-2 85955-36-8 serine non-natural OLT o-methyl-l-threonine DOLT NA 134.15 -3.08_(predicted) 0.45_(predicted) 158.68 73.01 2.34_8.89_(predicted) CO[C@@H]([C@@H](C(=O)O)[NH3])C 2724875 4144-02-9 other non-natural OMT Methionine sulfone DOMT NA 182.22 -3.1 -0.03_(predicted) 194.49 108.83 1.55_9.49_(predicted) OC(=O)[C@H](CCS(=O)(=O)C)[NH3] 7314-32-1 methionine non-natural OMX (betar)-beta-hydroxy-l-tyrosine DOMX NA 198.20 -2.88_(predicted) 0.25 213.00 127.34 1.76_8.8_9.49-(para-OH)_(predicted) OC(=O)[C@H]([C@@H](c1ccc(cc1)O)O)[NH3] phenylalanine non-natural OMY (betar)-3-chloro-beta-hydroxy-l-tyrosine DOMY OMZ 232.64 -2.25_(predicted) 1.31_(predicted) 228.77 143.11 1.42_8.93_7.62_(predicted) OC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O)O)[NH3] phenylalanine non-natural ONL 5-oxo-l-norleucine DONL NA 146.16 -3.35_(predicted) 0.29 173.68 88.02 2.25_9.51_(predicted) CC(=O)CC[C@@H](C(=O)O)[NH3] other non-natural ORN Ornithine DORN ORD 133.17 -4.41 0.48 165.17 79.50 2.67_9.44_9.96_(predicted) [NH3]CCC[C@@H]([C](=O)=O)[NH3] 6262 70-26-8 410523-47-6 lysine non-natural OTYR o-Tyrosine D2TR NA 182.20 -1.76_(predicted) 1.98 208.34 122.68 2.01_8.88_9.38_(predicted) OC(=O)[C@H](Cc1ccccc1O)[NH3] 6950574 709-16-0 24008-77-3 phenylalanine non-natural PBF 4-benzoyl-phenylalanine DPBF NA 270.30 -0.07_(predicted) 3.63_(predicted) 315.08 229.42 1.59_9.21_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1 104504-45-2 201466-03-7 phenylalanine non-natural PF5 pentafluoro-phenylalanine DPF5 NA 256.15 -0.91_(predicted) 2.79_(predicted) 224.06 138.39 0.34_9.17_(predicted) [NH3][C@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F 6992999 138109-65-6 40332-58-9 phenylalanine non-natural PFF 4-Fluoro-Phenylalanine DPFF NA 184.19 -1.89 2.58 203.09 117.42 1.86_9.45_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)F 716312 1132-68-9 18125-46-7 phenylalanine non-natural PHI 4-Iodo-Phenylalanine DPHI NA 292.09 -0.76_(predicted) 2.94_(predicted) 222.19 136.52 1.9_9.44_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)I 134497 24250-85-9 62561-75-5 phenylalanine non-natural PPN 4-Nitro-phenylalanine DPPN NA 210.19 -1.25 2.37 223.74 138.07 1.16_9.37_(predicted) O=[C](=O)[C@H](Cc1ccc(cc1)N(=O)=O)[NH3] 13706 679497 949-99-5 56613-61-7 phenylalanine non-natural PTR phosphotyrosine DPTR NA 262.18 -3.07_(predicted) 0.63_(predicted) 257.71 172.04 1.98_9.46_6.21_1.25_(predicted) OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)[NH3] 30819 21820-51-9 108321-25-1 phenylalanine non-natural PTR2 phosphotyrosine (charge: -2) DPT6 NA 262.18 -3.07_(predicted) 0.63_(predicted) 256.37 170.71 1.98_9.46_6.21_1.25_(predicted) OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)[NH3] 30819 21820-51-9 108321-25-1 phenylalanine non-natural PYR2 3-(2-Pyridyl)-alanine DY23 NA 166.18 -1.56_(predicted) 1.11 193.91 108.25 1.77_9.27_3.04_(predicted) O=[C](=O)[C@H](Cc1ccccn1)[NH3] 2761499 7019768 37535-51-6 37535-52-7 phenylalanine non-natural PYR3 3-(3-Pyridyl)-alanine DY33 NA 167.19 -2.48_(predicted) 1.2 193.64 107.98 1.79_9.37_3.85_(predicted) OC(=O)[C@H](Cc1cccnc1)[NH3] 152953 64090-98-8 70702-47-5 phenylalanine non-natural PYR4 3-(4-Pyridyl)-alanine DY34 NA 167.19 -2.48_(predicted) 1.22 193.57 107.91 1.79_9.4_4.86_(predicted) [NH3][C@H](C(=O)O)Cc1ccncc1 178933-04-5 174096-41-4 phenylalanine non-natural PYZ1 3-(1-Pyrazolyl)-alanine DPZ4 NA 156.16 -3.42_(predicted) 0.23 175.52 89.86 1.25_8.84_3.08-(ND1)_(predicted) OC(=O)[C@H](Cn1cccn1)[NH3] 151491 2734-48-7 2734-48-7 histidine non-natural QU32 3-(2-Quinolyl)-alanine DQ32 NA 217.24 -1.11_(predicted) 2.59 250.24 164.58 1.66_9.29_2.44_(predicted) OC(=O)[C@H](Cc1ccc2c(n1)cccc2)[NH3] 161513-46-8 170421-67-7 phenylalanine non-natural QU33 3-(3-quinolyl)-alanine DQ33 NA 217.24 -1.14_(predicted) 2.53 248.18 162.52 2.22_9.38_3.22_(predicted) OC(=O)[C@H](Cc1cnc2c(c1)cccc2)[NH3] phenylalanine non-natural QU34 3-(4-quinolyl)-alanine DQ34 NA 217.24 -1.14_(predicted) 2.61 248.44 162.78 2.25_9.38_4.3_(predicted) OC(=O)[C@H](Cc1ccnc2c1cccc2)[NH3] phenylalanine non-natural QU35 3-(5-Quinolyl)-alanine DQ35 NA 217.24 -1.14_(predicted) 2.47 250.03 164.37 2.24_9.43_4.31_(predicted) OC(=O)[C@H](Cc1ccc2c(c1)nccc2)[NH3] phenylalanine non-natural QU36 3-(6-Quinolyl)-alanine DQ36 NA 217.24 -1.23_(predicted) 2.47_(predicted) 249.91 164.24 2.17_9.43_5.18_(predicted) OC(=O)[C@H](Cc1ccc2c(c1)cncc2)[NH3] phenylalanine non-natural QX32 3-(2-quinoxalyl)-alanine DQX3 NA 218.23 -2.09_(predicted) 1.61 243.44 157.78 1.97_9.22_(predicted) OC(=O)[C@H](Cc1cnc2c(n1)cccc2)[NH3] phenylalanine non-natural SEP phosphoserine DSEP NA 186.08 -5.14_(predicted) -1.55_(predicted) 168.60 82.94 2.22_8.65_6.71_1.75_(predicted) OC(=O)[C@H](COP(=O)(O)O)[NH3] 68841 407-41-0 73913-63-0 serine non-natural SEP2 phosphoserine (charge: -2) DSE2 NA 186.08 -5.14_(predicted) -1.55_(predicted) 167.17 81.50 2.22_8.65_6.71_1.75_(predicted) OC(=O)[C@H](COP(=O)(O)O)[NH3] 68841 407-41-0 73913-63-0 serine non-natural SLZ thialysine DSLZ NA 166.24 -3.66_(predicted) -0.06_(predicted) 186.92 101.26 2.52_9.03_9.74_(predicted) [NH3][C@H](C(=O)O)CSCC[NH3] 99558 2936-69-8 lysine non-natural SME Methionine sulfoxide DSME NA 166.22 -3.91_(predicted) 0.77_(predicted) 183.87 98.21 1.74_9.51_(predicted) C[S@@](=O)CC[C@@H](C(=O)O)[NH3] 158980 3226-65-1 methionine non-natural STYA Styrylalanine DSYA NA 192.23 -0.77_(predicted) 3.35 233.17 147.50 2.51_9.48_(predicted) OC(=O)[C@H](CC=Cc1ccccc1)[NH3] 267650-37-3 264903-53-9 phenylalanine non-natural SYM 2s,4r-4-methylglutamate DSYM NA 161.16 -2.06_(predicted) 0.94 177.99 92.33 2_9.53_4.21_(predicted) OC(=O)[C@H](C[C@H]([C](=O)=O)C)[NH3] 31137-74-3 aspartic non-natural TBP4 4-tert-butyl-phenylalanine D4TF NA 222.30 0.26_(predicted) 5.17 278.40 192.74 2.69_9.46_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C 2761795 82372-74-5 274262-82-7 phenylalanine non-natural TEZA 3-(2-Tetrazolyl)-alanine DTEZ NA 158.14 -3.54_(predicted) 0.12_(predicted) 164.49 78.83 1.14_8.79_(predicted) OC(=O)[C@H](Cn1nncn1)[NH3] 405150-16-5 histidine non-natural TFG2 2-(Trifluoromethyl)-phenylglycine D2TG NA 220.17 -0.82_(predicted) 3.01 207.97 122.31 1.59_8.61_(predicted) OC(=O)[C@H](c1ccccc1C(F)(F)F)[NH3] 240490-00-0 240490-00-0 phenylglycine non-natural TFG3 3-(Trifluoromethyl)-phenylglycine D3TG NA 220.17 -0.82_(predicted) 3.01 211.34 125.67 1.58_8.74_(predicted) OC(=O)[C@H](c1cccc(c1)C(F)(F)F)[NH3] phenylglycine non-natural TFG4 4-(Trifluoromethyl)-phenylglycine D4TG NA 220.17 -0.82_(predicted) 3.01 211.37 125.71 1.58_8.8_(predicted) [NH3][C@@H](c1ccc(cc1)C(F)(F)F)C(=O)O 144789-75-3 phenylglycine non-natural TFLE 5,5,5-Trifluoro-leucine DTFL NA 186.15 -1.10_(predicted) 2.67_(predicted) 186.24 100.58 1.82_9.51_(predicted) OC(=O)[C@H](C[C@@H](C(F)(F)F)C)[NH3] 25367-71-9 109719-09-7 alanine non-natural TFP2 2-(Trifluoromethyl)-phenylalanine D2TF NA 234.19 -0.52_(predicted) 3.17_(predicted) 230.73 145.07 1.86_9.37_(predicted) OC(=O)[C@H](Cc1ccccc1C(F)(F)F)[NH3] 2761500 119009-47-1 130930-49-3 phenylalanine non-natural TFP3 3-(Trifluoromethyl)-phenylalanine D3TF NA 233.19 0.36_(predicted) 3.17_(predicted) 234.36 148.69 1.86_9.43_(predicted) OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)[NH3] 2777600 14464-68-7 14464-67-6 phenylalanine non-natural TFP4 4-(Trifluoromethyl)-phenylalanine D4TM NA 233.19 0.36_(predicted) 3.17_(predicted) 234.38 148.71 1.86_9.44_(predicted) [NH3][C@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F 2761501 7004189 114926-38-4 114872-99-0 phenylalanine non-natural TH6 4-hydroxy-l-threonine DTH6 NA 135.12 -3.78_(predicted) -1.36 145.43 59.76 1.92_8.62_(predicted) OC[C@H]([C@@H]([C](=O)=O)[NH3])O 193577 21768-45-6 serine non-natural THA3 3-(3-thienyl)-alanine D3TA NA 172.22 -1.73_(predicted) 2.34 188.53 102.87 2.07_9.83_(predicted) OC(=O)[C@H](Cc1cscc1)[NH3] 3685-51-6 152612-26-5 histidine non-natural THG2 2-thienylglycine D2TH NA 158.20 -2.05 1.81 165.75 80.09 1.73_8.37_(predicted) OC(=O)[C@H](c1cccs1)[NH3] 736059 4052-59-9 43189-45-3 other non-natural THG3 3-thienylglycine D3TH NA 158.20 -2.02_(predicted) 1.81 165.53 79.86 1.79_8.52_(predicted) OC(=O)[C@H](c1cscc1)[NH3] 16220058 1194-87-2 1194-86-1 other non-natural THIC Thio-citrulline DTVI NA 192.26 -0.68_(predicted) 0.46_(predicted) 212.10 126.44 2.69_9.23_(predicted) OC(=O)[C@H](CCC[NH]=[C](=S)=[NH2])[NH3] arginine non-natural TIH 3-(2-thienyl)-alanine DTIH NA 172.22 -1.69_(predicted) 2.33 188.84 103.18 2.05_9.27_(predicted) OC(=O)[C@H](Cc1cccs1)[NH3] 146719 7111750 22951-96-8 62561-76-6 histidine non-natural TPO phosphothreonine DTPO D11 200.11 -3.75_(predicted) -1.19_(predicted) 187.00 101.33 2.27_8.72_6.7_1.72_(predicted) C[C@H]([C@@H]([C](=O)=O)[NH3])OP(O)(O)O 1114-81-4 96193-69-0 serine non-natural TPO2 phosphothreonine (charge: -2) DPO6 NA 200.11 -3.75_(predicted) -1.19_(predicted) 185.69 100.03 2.27_8.72_6.7_1.72_(predicted) C[C@H]([C@@H]([C](=O)=O)[NH3])OP(O)(O)O 1114-81-4 96193-69-0 serine non-natural TRO 2-hydroxy-tryptophan DTRO NA 221.23 -1.30_(predicted) 2.39_(predicted) 238.51 152.84 2.2_8.64_8.63_(predicted) OC(=O)[C@H](Cc1c(O)[nH]c2c1cccc2)[NH3] tryptophan non-natural TRX 6-hydroxy-tryptophan DTRX NA 220.22 -0.75_(predicted) 2.06_(predicted) 239.95 154.29 2.15_9.16_9.77_(predicted) O=[C](=O)[C@H](Cc1c[nH]c2c1ccc(c2)O)[NH3] tryptophan non-natural TRZ4 3-(1,2,4-Triazol-1-yl)-alanine DTZR NA 157.15 -3.65_(predicted) 0.00_(predicted) 170.58 84.91 0.82_8.84_2.07-(NE)_(predicted) [NH3][C@H](C(=O)O)Cn1cncn1 4819-36-7 histidine non-natural TTQ 6-amino-7-hydroxy-l-tryptophan DTTQ NA 235.24 -1.43_(predicted) 1.38_(predicted) 250.75 165.09 1.64_9.27_9.82_3.54_(predicted) [NH3][C@H]([C](=O)=O)Cc1c[nH]c2c1ccc(c2O)N tryptophan non-natural TY2 3-Amino-L-tyrosine DTY2 NA 197.21 -2.45_(predicted) 1.16 219.61 133.95 1.24_9.42_4.19_10.32_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)N)O)[NH3] 160450 300-34-5 phenylalanine non-natural TYI 3,5-diiodotyrosine DTYI NA 433.99 -0.46_(predicted) 4.2 252.64 166.98 1.47_9.45_7.23_(predicted) OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)[NH3] 7059641 300-39-0 16711-71-0 phenylalanine non-natural TYQ 3-amino-6-hydroxy-tyrosine DTYQ NA 213.21 -2.80_(predicted) 0.89_(predicted) 223.61 137.95 0.99_8.98_11.56_5.2_9.62_(predicted) OC(=O)[C@H](Cc1cc(N)c(cc1O)O)[NH3] phenylalanine non-natural TZA4 (4-thiazolyl)-alanine D4TH NA 173.21 -2.34_(predicted) 0.97 185.19 99.53 0.26_9.2_1.96_(predicted) [NH3][C@H](C(=O)O)Cc1cscn1 136010-41-8 131896-42-9 histidine non-natural UN1 2-Aminoadipic acid DUN1 11C 162.16 -3.15_(predicted) 0.79 179.36 93.69 2.01_9.53_4.29_(predicted) OC(=O)CCC[C@@H](C(=O)O)[NH3] 92136 542-32-5 7620-28-2 aspartic non-natural VAH Hydroxynorvaline DVAH NA 133.15 -2.21_(predicted) 0.25 155.79 70.13 2.34_8.99_(predicted) CC[C@H]([C@@H]([C](=O)=O)[NH3])O 65097 65097 34042-00-7 34042-00-7 serine non-natural WFP 3,5-Difluoro-phenylalanine DWFP NA 202.18 -1.21_(predicted) 2.49_(predicted) 208.53 122.87 1.4_9.38_(predicted) [NH3][C@H](C(=O)O)Cc1cc(F)cc(c1)F 716307 716310 31105-91-6 266360-63-8 phenylalanine non-natural YCM cysteine-s-acetamide DYCM NA 179.22 -3.77_(predicted) -0.18_(predicted) 187.98 102.32 2.08_8.83_(predicted) NC(=O)CSC[C@@H](C(=O)O)[NH3] 95482 95482 17528-66-4 17528-66-4 asparagine non-natural YOF 3-fluorotyrosine DYOF NA 200.19 -1.66_(predicted) 2.03_(predicted) 210.50 124.83 1.57_9.48_8.37_(predicted) OC(=O)[C@H](Cc1ccc(c(c1)F)O)[NH3] 643330 719318 7423-96-3 64024-06-2 phenylalanine non-natural