3-{[amino(phenyl)methyl](hydroxy)phosphoryl}-2-methylpropanoic acid

• ChemBase ID: 213816
• Molecular Formular: C11H16NO4P
• Molecular Mass: 257.222801
• Monoisotopic Mass: 257.08169463
• SMILES: P(=O)(C(c1ccccc1)N)(CC(C(=O)O)C)O
• Canonical SMILES: NC(P(=O)(CC(C(=O)O)C)O)c1ccccc1
• InChI: InChI=1S/C11H16NO4P/c1-8(11(13)14)7-17(15,16)10(12)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GEUNIZYETRAGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[amino(phenyl)methyl](hydroxy)phosphoryl}-2-methylpropanoic acid
• IUPAC Traditional name: 3-[amino(phenyl)methyl(hydroxy)phosphoryl]-2-methylpropanoic acid

Database IDs

• PubChem SID: 164269726
• PubChem CID: 4868971

CALCULATED PROPERTIES

• Acid pKa: -0.17712347
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4119065
• LogD (pH = 7.4): -3.2194295
• Log P: -0.56127816
• Molar Refractivity: 63.5188 cm^3
• Polarizability: 25.351692 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds