2-methyl-2-(phenylamino)propanoic acid

• ChemBase ID: 310463
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)(Nc1ccccc1)(C)C
• Canonical SMILES: OC(=O)C(Nc1ccccc1)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,9(12)13)11-8-6-4-3-5-7-8/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: VPCYMDCQKGJWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(phenylamino)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(phenylamino)propanoic acid
• Synonyms: 2-methyl-N-phenylalanine

Database IDs

• CAS Number: 59081-61-7
• MDL Number: MFCD05228616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71832883
• LogD (pH = 7.4): -0.8372054
• Log P: 1.0751699
• Molar Refractivity: 51.5436 cm^3
• Polarizability: 19.345703 Å^3
• Polar Surface Area: 49.33 Å^2