164607 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 16 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 6 10 11 29 13 30 13 12 27 28 7 8 9 11 14 15 16 17 18 19 20 21 12 22 23 24 25 13 26 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 12 5 10 13 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 6.001 2.5369 9.4651 8.5991 7.7331 5.135 4.269 4.635 5.635 6.8671 3.403 7.7331 8.5991 3.8705 4.6675 5.172 4.325 4.0981 5.0981 5.945 6.172 6.4685 7.2656 3.8015 3.0044 8.27 8.27 7.1962 2 10.0021 0.095 -0.905 0.095 -1.405 1.095 -0.405 -0.905 0.461 -1.271 -0.405 -0.405 0.095 -0.405 -1.38 -1.38 0.771 0.998 0.151 -1.581 -1.808 -0.961 -0.8799 -0.8799 0.0699 0.0699 0.405 1.405 1.405 -0.595 -0.215 6 12 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 173 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 3 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 00000371E0723000400000000000000000000000000000000000000000000000000000000000001E04100800000C28E5C0068208004002080800009008000000000000100000818000000210002000000040000410002000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(3-hydroxy-1,1-dimethyl-propyl)sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)thio]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-(4-hydroxy-2-methylbutan-2-yl)sulfanylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(4-hydroxy-2-methylbutan-2-yl)sulfanylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-(2-methyl-4-oxidanyl-butan-2-yl)sulfanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-[(3-hydroxy-1,1-dimethyl-propyl)thio]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IFERABFGYYJODC-LURJTMIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.09291458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H17NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CCO)SCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CCO)SC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.09291458 13 1 1 0 0 0 0 0 1 -1