69679532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 26 26 27 27 27 27 28 28 29 29 30 30 31 33 33 33 34 34 34 36 36 36 36 37 37 38 38 39 39 40 40 41 41 41 42 42 44 44 45 45 47 47 47 49 49 49 50 50 32 76 32 35 77 35 41 91 43 92 46 93 43 48 94 48 50 100 51 101 51 23 25 56 24 63 64 29 71 72 37 82 83 42 89 90 49 98 99 21 22 25 24 52 53 23 26 28 32 54 55 30 57 29 33 34 58 31 59 35 60 31 61 62 65 66 67 68 69 70 37 38 73 74 43 75 39 40 44 78 45 79 42 47 80 48 81 46 84 46 85 86 87 88 50 51 95 96 97 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 24 15 21 32 54 1 1 29 16 27 35 60 1 1 37 17 36 43 75 1 1 41 5 42 47 80 3 1 42 18 41 48 81 1 1 49 19 50 51 95 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 18.0015 16.3552 6.2079 7.0739 9.672 9.239 7.507 7.507 6.2079 7.0739 0.5369 3.135 2.269 15.4232 17.3802 7.94 9.239 7.94 0.5369 15.4232 15.7339 14.477 14.477 16.7124 16.0068 13.6109 8.806 13.6109 7.94 12.7449 12.7449 17.023 9.672 8.806 7.0739 7.507 8.373 7.507 8.373 6.6409 8.806 7.94 8.373 8.373 6.6409 7.507 8.806 7.0739 1.403 1.403 2.269 15.7133 15.12 16.5198 16.6268 15.6158 13.6109 8.806 13.6109 7.403 12.208 12.208 17.9869 17.1876 9.362 10.209 9.982 9.426 8.806 8.186 7.403 8.4769 7.2949 6.8964 8.9099 18.1941 5.671 8.9099 6.104 8.806 7.403 9.7759 9.239 8.9099 6.104 9.426 8.806 8.186 7.403 8.4769 10.209 9.239 6.97 5.671 0.866 1.615 2.0135 0 0.5369 0.5369 3.672 10.9685 11.5066 6.739 8.239 1.31 17.1681 11.1681 17.1681 1.31 2.81 7.704 9.204 10.704 7.0455 9.0674 5.739 15.1681 0.31 9.704 8.655 9.6055 8.3503 7.3503 9.8117 7.8503 8.8503 7.239 6.8503 6.739 8.3503 7.3503 10.7623 6.739 8.239 7.239 15.1681 15.6681 14.1681 13.6681 13.6681 1.81 1.31 16.6681 12.6681 12.6681 12.1681 2.81 1.81 9.204 8.204 9.704 10.2252 9.6929 9.2224 7.8503 6.4562 9.4703 6.619 6.2303 6.429 8.6603 7.0403 9.1953 8.4781 6.2021 6.429 7.276 8.239 8.859 8.239 5.429 5.429 15.7507 15.0604 15.9781 11.5578 7.049 13.9781 13.9781 1.19 1 15.4781 14.5481 12.3581 12.3581 2.81 3.43 2.81 0 0 1.62 17.7881 10.8581 1.62 8.894 7.6214 8.3117 9.394 10.324 7.084 9.514 8 8 8 8 8 8 8 5 8 8 6 8 5 8 8 8 8 3 6 8 8 6 14 14 20 20 22 22 23 24 26 28 29 30 37 38 38 39 40 41 42 44 45 49 23 25 22 25 23 26 28 15 30 31 16 31 17 39 40 44 45 5 18 46 46 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 677 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC0000000000000000000000000000016000000030600000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80334F74C0082802031222008D9A1BE6C980A36F6C2919384700865F011C8D80798D9F28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-hydroxy-butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxy-propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-3-hydroxybutanoic acid;(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2<I>S</I>)-2-amino-3-hydroxypropanoic acid;(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid;(2<I>S</I>)-2-amino-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid;(2S)-2-azanyl-3-methyl-butanoic acid;(2S)-2-azanyl-3-oxidanyl-butanoic acid;(2S)-2-azanyl-3-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-hydroxy-butyric acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid;(2S)-2-amino-3-hydroxy-propionic acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid;(2S)-2-amino-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.C9H11NO3.C5H11NO2.C4H9NO3.C3H7NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t9-;8-;4-;2?,3-;2-/m00000/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MGPREUYGQDJJHU-JHNFVEGWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.34358567 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H50N6O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)O)N.CC(C(C(=O)O)N)O.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C(C(C(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@@H](C(=O)O)N.CC([C@@H](C(=O)O)N)O.C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C([C@@H](C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.34358567 51 6 5 1 0 0 0 0 5 -1