2-methyl-2-(phenylformamido)propanoic acid

• ChemBase ID: 45889
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(C(=O)O)(C)C
• InChI: InChI=1S/C11H13NO3/c1-11(2,10(14)15)12-9(13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: AXAMLHJXUICVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(phenylformamido)propanoic acid
• Synonyms: N-Benzoyl-2-methylalanine

Database IDs

• MDL Number: MFCD00956776
• PubChem SID: 162050652
• PubChem CID: 257223

CALCULATED PROPERTIES

• Acid pKa: 3.7128305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25934628
• LogD (pH = 7.4): -1.7731876
• Log P: 1.5270756
• Molar Refractivity: 55.3249 cm^3
• Polarizability: 21.065422 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false