2-amino-2-benzyl-4-phosphonobutanoic acid

• ChemBase ID: 189677
• Molecular Formular: C11H16NO5P
• Molecular Mass: 273.222201
• Monoisotopic Mass: 273.07660925
• SMILES: P(=O)(CCC(C(=O)O)(Cc1ccccc1)N)(O)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)(CCP(=O)(O)O)N
• InChI: InChI=1S/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17)
• InChIKey: ISDPXZKXSZVIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-benzyl-4-phosphonobutanoic acid
• IUPAC Traditional name: 2-amino-2-benzyl-4-phosphonobutanoic acid

Database IDs

• PubChem SID: 164245587
• PubChem CID: 4270229

CALCULATED PROPERTIES

• Acid pKa: 1.6606187
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.44279
• LogD (pH = 7.4): -5.12183
• Log P: -1.7784111
• Molar Refractivity: 65.2792 cm^3
• Polarizability: 25.859438 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds