2-amino-4-[(2-carboxyethyl)(hydroxy)phosphoryl]-2-methylbutanoic acid

• ChemBase ID: 189489
• Molecular Formular: C8H16NO6P
• Molecular Mass: 253.189501
• Monoisotopic Mass: 253.07152387
• SMILES: P(=O)(CCC(=O)O)(CCC(C(=O)O)(N)C)O
• Canonical SMILES: OC(=O)CCP(=O)(CCC(C(=O)O)(N)C)O
• InChI: InChI=1S/C8H16NO6P/c1-8(9,7(12)13)3-5-16(14,15)4-2-6(10)11/h2-5,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: LBKZWQXMXIQPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(2-carboxyethyl)(hydroxy)phosphoryl]-2-methylbutanoic acid
• IUPAC Traditional name: 2-amino-4-[2-carboxyethyl(hydroxy)phosphoryl]-2-methylbutanoic acid

Database IDs

• PubChem SID: 164245399
• PubChem CID: 3834469

CALCULATED PROPERTIES

• Acid pKa: 1.6985668
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -7.4943895
• LogD (pH = 7.4): -9.900812
• Log P: -3.862353
• Molar Refractivity: 55.0753 cm^3
• Polarizability: 22.047443 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds