9576089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 2 6 8 9 20 9 7 17 18 7 12 13 9 14 10 15 16 11 19 21 22 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 8 6 -1 2 1 7 5 6 9 14 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 6.001 6.001 2.5369 3.403 4.269 5.135 4.269 6.8671 3.403 7.7331 8.5991 5.5335 4.7365 4.8059 7.2656 6.4685 4.8059 3.732 7.7331 2 9.136 8.5991 -0.095 -1.095 -0.095 1.405 -1.095 0.405 -0.095 0.405 0.405 -0.095 0.405 0.8799 0.8799 -0.405 0.8799 0.8799 -1.405 -1.405 -0.715 0.215 0.095 1.025 6 6 1 7 6 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C00480080040020A880020D208404000000000100800818000000200002001000040000010002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(S)-allylsulfinyl]-2-amino-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-[(<I>S</I>)-prop-2-enylsulfinyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-[(S)-prop-2-enylsulfinyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(S)-allylsulfinyl]-2-amino-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUHLIQGRKRUKPH-DYEAUMGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.04596439 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H11NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCS(=O)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC[S@](=O)C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.04596439 11 2 2 0 0 0 0 0 1 -1