2-[(4-methoxyphenyl)amino]-2-methylpropanoic acid

• ChemBase ID: 57426
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1cc(ccc1NC(C(=O)O)(C)C)OC
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)O)(C)C
• InChI: InChI=1S/C11H15NO3/c1-11(2,10(13)14)12-8-4-6-9(15-3)7-5-8/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: WCPRVWFUKWZJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]-2-methylpropanoic acid
• Synonyms: N-(4-Methoxyphenyl)-2-methylalanine

Database IDs

• CAS Number: 103856-06-0
• MDL Number: MFCD05228759
• PubChem SID: 162062189
• PubChem CID: 17605969

CALCULATED PROPERTIES

• Acid pKa: 2.672049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52625245
• LogD (pH = 7.4): -1.3297096
• Log P: 0.15299495
• Molar Refractivity: 58.0068 cm^3
• Polarizability: 21.876717 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false