4794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 2 3 7 10 22 11 23 11 9 20 21 8 12 13 9 14 15 11 16 17 18 19 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 6 8 11 16 3 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 3.403 2.5369 3.903 7.7331 6.8671 6.001 4.269 5.135 6.001 2.903 6.8671 4.6675 3.8705 4.7365 5.5335 6.538 3.4399 2.593 2.366 6.538 5.4641 2 8.27 -0.405 -0.905 -1.271 0.095 -1.405 1.095 0.095 -0.405 0.095 0.461 -0.405 0.5699 0.5699 -0.8799 -0.8799 0.405 0.771 0.998 0.151 1.405 1.405 -0.595 -0.215 3 9 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623802000000000000000000000000000000000000000000000000000000000000001E08100820000828C980040208004002300840009008800000000000000000818000000200100000000040000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[hydroxy(methyl)phosphoryl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IAJOBQBIJHVGMQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.05039486 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H12NO4P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CP(=O)(CCC(C(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CP(=O)(CCC(C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.05039486 11 1 0 1 0 0 0 0 1 -1