3083785 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 17 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 28 8 12 9 10 9 6 18 19 7 9 13 8 14 15 16 17 11 20 21 22 23 24 25 26 27 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 6 5 7 9 13 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 2.635 1.403 4.001 3.135 1.403 2.269 2.269 1.403 3.135 4.8671 5.7331 0.5369 2.269 2.481 2.8796 1.1909 0.7924 0.866 1.403 5.2656 4.4685 5.4231 6.27 6.0431 0.2269 0 0.8469 3.635 0 3.5369 6.0369 7.5369 6.5369 6.0369 5.0369 4.5369 6.5369 6.5369 6.0369 3.0369 6.6569 4.4543 5.1446 5.1196 4.4293 6.2269 7.1569 7.0119 7.0119 5.5 5.7269 6.5739 3.5739 2.7269 2.5 0 6 6 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0623000440000000000000000000000000000000000000000000000000000000000001E04100000000828E5C0068208004004080800009008000000000000100000818000000200102000000300000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2S)-2-amino-4-methylsulfanyl-butanoate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-(methylthio)butanoic acid ethyl ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2<I>S</I>)-2-amino-4-methylsulfanylbutanoate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2S)-2-azanyl-4-methylsulfanyl-butanoate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-(methylthio)butyric acid ethyl ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPWCQEUBJAIORR-RGMNGODLSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.0590276 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H16ClNO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(CCSC)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)[C@H](CCSC)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.0590276 12 1 1 0 0 0 0 0 2 -1