(1-acetamido-3-methylbutyl)phosphonic acid

• ChemBase ID: 185119
• Molecular Formular: C7H16NO4P
• Molecular Mass: 209.180001
• Monoisotopic Mass: 209.08169463
• SMILES: P(=O)(C(NC(=O)C)CC(C)C)(O)O
• Canonical SMILES: CC(CC(P(=O)(O)O)NC(=O)C)C
• InChI: InChI=1S/C7H16NO4P/c1-5(2)4-7(8-6(3)9)13(10,11)12/h5,7H,4H2,1-3H3,(H,8,9)(H2,10,11,12)
• InChIKey: CJPOSAIGXLOHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-acetamido-3-methylbutyl)phosphonic acid
• IUPAC Traditional name: 1-acetamido-3-methylbutylphosphonic acid

Database IDs

• PubChem SID: 164241029
• PubChem CID: 4435568

CALCULATED PROPERTIES

• Acid pKa: 1.4995346
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7058742
• LogD (pH = 7.4): -2.8039653
• Log P: -0.40740138
• Molar Refractivity: 48.3066 cm^3
• Polarizability: 19.169865 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds