70569290 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 16 8 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 23 23 24 24 24 22 23 19 21 19 25 55 25 8 11 27 24 53 54 9 10 12 13 15 16 17 19 26 18 28 29 14 30 15 20 31 32 33 34 35 36 37 38 39 40 41 42 43 22 44 45 46 47 48 49 50 25 51 52 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 11 6 17 19 26 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 11.405 10.539 8.807 0.5369 1.403 8.807 3.135 8.807 7.9409 9.673 9.673 7.0749 7.9409 8.807 9.673 10.539 10.539 6.2089 9.673 8.807 10.539 11.405 12.2711 2.269 1.403 9.673 8.27 7.4734 6.6764 7.404 10.2099 10.849 11.0759 10.229 10.229 11.0759 10.849 5.8989 5.672 6.5189 8.187 8.807 9.427 10.327 9.9284 11.6171 12.0156 12.5811 12.808 11.9611 2.6675 1.8705 3.672 3.135 0 9.12 6.62 6.62 5.591 4.091 4.62 5.091 3.62 3.12 3.12 5.12 3.62 2.12 1.62 2.12 3.62 4.62 3.12 6.12 0.62 7.62 8.12 9.62 5.591 5.091 4.5 4.93 4.095 4.095 1.81 1.81 3.0831 3.93 4.1569 4.0831 4.31 5.1569 3.6569 2.81 2.5831 0.62 0 0.62 8.2026 7.5123 7.5374 8.2277 9.0831 9.93 10.1569 6.0659 6.0659 5.401 4.471 5.281 8 8 8 8 6 8 8 8 8 9 10 11 13 14 9 10 13 15 6 14 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 341 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000300000000000000000010000001E04100800000C28E5D806B2C882C00608880224D248008200002100100088818844880A2022C091B1872008609000D8C8071080C00E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethyl-anilino)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-(2-ethyl-4,6-dimethylanilino)propanoic acid 2-(methylthio)ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-methylsulfanylethyl (2<I>S</I>)-2-(2-ethyl-4,6-dimethylanilino)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylethanoic acid;2-methylsulfanylethyl (2S)-2-[(2-ethyl-4,6-dimethyl-phenyl)amino]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-(2-ethyl-4,6-dimethyl-anilino)propionic acid 2-(methylthio)ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H25NO2S.C2H5NO2/c1-6-14-10-11(2)9-12(3)15(14)17-13(4)16(18)19-7-8-20-5;3-1-2(4)5/h9-10,13,17H,6-8H2,1-5H3;1,3H2,(H,4,5)/t13-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 USMCWRVXTHOWBB-ZOWNYOTGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.19262862 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC(=C1NC(C)C(=O)OCCSC)C)C.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC(=C1N[C@@H](C)C(=O)OCCSC)C)C.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.19262862 25 1 1 0 0 0 0 0 2 -1