2-(2-phenylacetamido)-4-phosphonobutanoic acid

• ChemBase ID: 189781
• Molecular Formular: C12H16NO6P
• Molecular Mass: 301.232301
• Monoisotopic Mass: 301.07152387
• SMILES: P(=O)(CCC(NC(=O)Cc1ccccc1)C(=O)O)(O)O
• Canonical SMILES: O=C(Cc1ccccc1)NC(C(=O)O)CCP(=O)(O)O
• InChI: InChI=1S/C12H16NO6P/c14-11(8-9-4-2-1-3-5-9)13-10(12(15)16)6-7-20(17,18)19/h1-5,10H,6-8H2,(H,13,14)(H,15,16)(H2,17,18,19)
• InChIKey: LWEKZOMJMNLYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylacetamido)-4-phosphonobutanoic acid
• IUPAC Traditional name: 2-(2-phenylacetamido)-4-phosphonobutanoic acid

Database IDs

• PubChem SID: 164245691
• PubChem CID: 3483693

CALCULATED PROPERTIES

• Acid pKa: 1.805644
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.360724
• LogD (pH = 7.4): -6.079566
• Log P: -0.5217768
• Molar Refractivity: 70.1126 cm^3
• Polarizability: 27.469105 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds