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

• ChemBase ID: 189522
• Molecular Formular: C13H18NO6P
• Molecular Mass: 315.258881
• Monoisotopic Mass: 315.08717393
• SMILES: P(=O)(CCC(NC(=O)Cc1ccccc1)(C(=O)O)C)(O)O
• Canonical SMILES: O=C(Cc1ccccc1)NC(C(=O)O)(CCP(=O)(O)O)C
• InChI: InChI=1S/C13H18NO6P/c1-13(12(16)17,7-8-21(18,19)20)14-11(15)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)
• InChIKey: YHHVYLNLHAWMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245432
• PubChem CID: 4358329

CALCULATED PROPERTIES

• Acid pKa: 1.8055867
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.0840893
• LogD (pH = 7.4): -5.8062973
• Log P: -0.25283486
• Molar Refractivity: 74.8259 cm^3
• Polarizability: 29.285404 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