6288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 5 16 8 17 8 6 14 15 6 7 10 8 9 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 10 1 1 6 4 5 8 9 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6.001 2.5369 3.403 4.269 5.135 4.269 5.135 3.403 3.732 5.135 5.755 5.135 4.515 3.732 4.8059 6.538 2 -0.095 -0.095 1.405 -1.095 0.405 -0.095 1.405 0.405 -0.405 -0.215 1.405 2.025 1.405 -1.405 -1.405 0.215 0.215 5 6 5 6 1 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E0010080000083CE180060208004002000800009008000000000000000000818000000210140000000040000530000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-amino-3-hydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-amino-3-hydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-amino-3-hydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-amino-3-hydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-azanyl-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-amino-3-hydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AYFVYJQAPQTCCC-GBXIJSLDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.058243149 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H9NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.058243149 8 2 2 0 0 0 0 0 1 -1