(1-amino-3-methylbutyl)phosphonic acid

• ChemBase ID: 210240
• Molecular Formular: C5H14NO3P
• Molecular Mass: 167.143321
• Monoisotopic Mass: 167.07112994
• SMILES: P(=O)(C(CC(C)C)N)(O)O
• Canonical SMILES: NC(P(=O)(O)O)CC(C)C
• InChI: InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)
• InChIKey: HGCAUCAWEADMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-3-methylbutyl)phosphonic acid
• IUPAC Traditional name: leucine phosphonic acid

Database IDs

• PubChem SID: 164266150
• PubChem CID: 182612

CALCULATED PROPERTIES

• Acid pKa: -0.2424846
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.418934
• LogD (pH = 7.4): -1.9900827
• Log P: -1.403652
• Molar Refractivity: 38.8628 cm^3
• Polarizability: 15.736866 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds