3-{[(benzylamino)(phenyl)methyl](hydroxy)phosphoryl}propanoic acid

• ChemBase ID: 190116
• Molecular Formular: C17H20NO4P
• Molecular Mass: 333.318761
• Monoisotopic Mass: 333.11299476
• SMILES: P(=O)(C(NCc1ccccc1)c1ccccc1)(CCC(=O)O)O
• Canonical SMILES: OC(=O)CCP(=O)(C(c1ccccc1)NCc1ccccc1)O
• InChI: InChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)
• InChIKey: PCJXXQULYWFRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzylamino)(phenyl)methyl](hydroxy)phosphoryl}propanoic acid
• IUPAC Traditional name: 3-[(benzylamino)(phenyl)methyl(hydroxy)phosphoryl]propanoic acid

Database IDs

• PubChem SID: 164246026
• PubChem CID: 3460999

CALCULATED PROPERTIES

• Acid pKa: -0.4812559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.049367726
• LogD (pH = 7.4): -1.9428964
• Log P: 0.9006174
• Molar Refractivity: 88.3315 cm^3
• Polarizability: 34.88872 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds