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 3.8705 4.6675 5.5335 4.7365 6.7372 2.366 2.593 3.4399 5.4641 6.538 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 -0.52 -0.151 -0.998 -0.771 -1.405 -1.405 0.595 0.215 3 9 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 193 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0623802000000000000000000000000000000000000000000000000000000000000001E08100820000828C980040208004002300840009008800000000000000000818000000200100000000040000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-[hydroxy(methyl)phosphoryl]butyric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 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 1.0.4 InChI iupac.org 2012.02.08 IAJOBQBIJHVGMQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 181.050394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H12NO4P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 181.126842 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CP(=O)(CCC(C(=O)O)N)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CP(=O)(CCC(C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 181.050394 11 1 0 1 0 0 0 0 1 1