12035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 7 18 8 19 8 9 6 9 14 7 8 11 12 13 10 15 16 17 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 8 11 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5.4641 6.3301 5.4641 2.866 3.732 4.5981 4.5981 5.4641 2.866 2 4.5981 3.9875 4.386 3.732 2.31 1.4631 1.69 5.4641 6.8671 -1.19 0.31 1.81 -0.69 0.81 0.31 -0.69 0.81 0.31 0.81 0.93 -0.5823 -1.2726 1.43 1.3469 1.12 0.2731 -1.81 0.62 6 6 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 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 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004820802C002040800019018000000000000000000818800000200000000200040000016009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-3-sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-3-mercaptopropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-acetamido-3-sulfanylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-3-sulfanylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-3-sulfanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-3-mercapto-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWKSKIMOESPYIA-BYPYZUCNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.03031432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H9NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC(CS)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@@H](CS)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.03031432 10 1 1 0 0 0 0 0 1 -1