4-[(2-carboxyethyl)(hydroxy)phosphoryl]-2-(2-phenylacetamido)butanoic acid

• ChemBase ID: 189556
• Molecular Formular: C15H20NO7P
• Molecular Mass: 357.295561
• Monoisotopic Mass: 357.09773862
• SMILES: P(=O)(CCC(=O)O)(CCC(NC(=O)Cc1ccccc1)C(=O)O)O
• Canonical SMILES: OC(=O)C(NC(=O)Cc1ccccc1)CCP(=O)(CCC(=O)O)O
• InChI: InChI=1S/C15H20NO7P/c17-13(10-11-4-2-1-3-5-11)16-12(15(20)21)6-8-24(22,23)9-7-14(18)19/h1-5,12H,6-10H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
• InChIKey: GMZDCTWASVFHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-carboxyethyl)(hydroxy)phosphoryl]-2-(2-phenylacetamido)butanoic acid
• IUPAC Traditional name: 4-[2-carboxyethyl(hydroxy)phosphoryl]-2-(2-phenylacetamido)butanoic acid

Database IDs

• PubChem SID: 164245466
• PubChem CID: 3378279

CALCULATED PROPERTIES

• Acid pKa: 1.924543
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.7540693
• LogD (pH = 7.4): -9.196849
• Log P: -0.6116
• Molar Refractivity: 84.5277 cm^3
• Polarizability: 33.075542 Å^3
• Polar Surface Area: 141.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds