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

• ChemBase ID: 45751
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C12H15NO4/c1-12(2,11(15)16)13-10(14)8-4-6-9(17-3)7-5-8/h4-7H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: SOBFUPFQMSCBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13325375
• PubChem SID: 162050514
• PubChem CID: 53410714

CALCULATED PROPERTIES

• Acid pKa: 3.2735624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83854806
• LogD (pH = 7.4): -2.062171
• Log P: 1.3694043
• Molar Refractivity: 61.7881 cm^3
• Polarizability: 23.6101 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false