2-amino-2-methyl-4-phosphonobutanoic acid

• ChemBase ID: 189587
• Molecular Formular: C5H12NO5P
• Molecular Mass: 197.126241
• Monoisotopic Mass: 197.04530912
• SMILES: P(=O)(CCC(C(=O)O)(N)C)(O)O
• Canonical SMILES: OC(=O)C(CCP(=O)(O)O)(N)C
• InChI: InChI=1S/C5H12NO5P/c1-5(6,4(7)8)2-3-12(9,10)11/h2-3,6H2,1H3,(H,7,8)(H2,9,10,11)
• InChIKey: HONKEGXLWUDTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245497
• PubChem CID: 3831196

CALCULATED PROPERTIES

• Acid pKa: 1.6435422
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1077137
• LogD (pH = 7.4): -6.7687774
• Log P: -3.4411204
• Molar Refractivity: 40.6602 cm^3
• Polarizability: 16.462873 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds