3-methyl-2-(phenylformamido)butanoic acid

• ChemBase ID: 56091
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CC(C)C(NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: MIYQNOPLWKCHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(phenylformamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(phenylformamido)butanoic acid
• Synonyms: N-Benzoylvaline

Database IDs

• CAS Number: 2901-80-6
• MDL Number: MFCD00038283
• PubChem SID: 162060854
• PubChem CID: 226682

CALCULATED PROPERTIES

• Acid pKa: 3.837558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31585547
• LogD (pH = 7.4): -1.2629355
• Log P: 1.981805
• Molar Refractivity: 59.6072 cm^3
• Polarizability: 22.898767 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false