2-methyl-2-[(4-methylphenyl)amino]propanoic acid

• ChemBase ID: 310461
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)O)(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: SDRDMLFVFFTPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(4-methylphenyl)amino]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(4-methylphenyl)amino]propanoic acid
• Synonyms: 2-methyl-N-(4-methylphenyl)alanine

Database IDs

• CAS Number: 117755-94-9
• MDL Number: MFCD05229112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0801909
• LogD (pH = 7.4): -0.26421452
• Log P: 1.369527
• Molar Refractivity: 56.5848 cm^3
• Polarizability: 21.107803 Å^3
• Polar Surface Area: 49.33 Å^2