2733208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 19 7 15 8 9 8 6 13 14 7 8 10 11 12 16 17 18 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 5 7 8 10 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.769 0.5369 3.135 2.269 0.5369 1.403 1.403 2.269 4.001 1.403 1.615 2.0135 0 0.5369 0.5369 4.311 4.538 3.691 2.769 0 3.12 4.62 6.12 5.12 4.62 3.62 5.12 5.12 5.24 3.0374 3.7277 4.81 5.74 2.5 4.5831 5.43 5.6569 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 86.1 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000440000000000000000000000000000000000000000000000000000000000001E04100000000828C5C0068208004004040800009008000000000000000000818000000200000000000100000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R)-2-amino-3-sulfanyl-propanoate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-mercaptopropanoic acid methyl ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2<I>R</I>)-2-amino-3-sulfanylpropanoate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R)-2-azanyl-3-sulfanyl-propanoate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-mercapto-propionic acid methyl ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHOHXJZQBJXAKL-DFWYDOINSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 171.0120774 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H10ClNO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 171.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(CS)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)[C@H](CS)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 171.0120774 9 1 1 0 0 0 0 0 2 -1