2-amino-3-methyl-2-(2-phosphonoethyl)butanoic acid

• ChemBase ID: 192115
• Molecular Formular: C7H16NO5P
• Molecular Mass: 225.179401
• Monoisotopic Mass: 225.07660925
• SMILES: P(=O)(CCC(C(=O)O)(N)C(C)C)(O)O
• Canonical SMILES: CC(C(C(=O)O)(CCP(=O)(O)O)N)C
• InChI: InChI=1S/C7H16NO5P/c1-5(2)7(8,6(9)10)3-4-14(11,12)13/h5H,3-4,8H2,1-2H3,(H,9,10)(H2,11,12,13)
• InChIKey: SEMVEWVPZIKTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-2-(2-phosphonoethyl)butanoic acid
• IUPAC Traditional name: 2-amino-3-methyl-2-(2-phosphonoethyl)butanoic acid

Database IDs

• PubChem SID: 164248025
• PubChem CID: 3730476

CALCULATED PROPERTIES

• Acid pKa: 1.6832407
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.123356
• LogD (pH = 7.4): -5.889354
• Log P: -2.5226707
• Molar Refractivity: 49.6558 cm^3
• Polarizability: 20.06227 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds