6287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 19 8 5 17 18 5 6 7 9 8 10 11 12 13 14 15 16 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 4 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 2.5369 3.403 4.269 5.135 4.269 6.001 5.135 3.403 5.135 3.732 5.691 6.538 6.311 5.755 5.135 4.515 3.732 4.8059 2 -0.095 1.405 -1.095 0.405 -0.095 -0.095 1.405 0.405 -0.215 -0.405 -0.6319 -0.405 0.4419 1.405 2.025 1.405 -1.405 -1.405 0.215 6 5 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100800000D28C180040208004002000800009008000000000000000000818000000200100000000040000410000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-methylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-methyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KZSNJWFQEVHDMF-BYPYZUCNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 117.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 117.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 117.078978594 8 1 1 0 0 0 0 0 1 -1