2-(2-methylpropanamido)benzoic acid

• ChemBase ID: 311578
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(c(NC(=O)C(C)C)cccc1)C(=O)O
• Canonical SMILES: O=C(C(C)C)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-7(2)10(13)12-9-6-4-3-5-8(9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: MDNWGZNJNJKROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 2-(2-methylpropanamido)benzoic acid
• Synonyms: 2-(isobutyrylamino)benzoic acid

Database IDs

• CAS Number: 17840-96-9
• MDL Number: MFCD00448022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82807213
• LogD (pH = 7.4): -0.594545
• Log P: 2.762061
• Molar Refractivity: 57.3786 cm^3
• Polarizability: 21.237896 Å^3
• Polar Surface Area: 66.4 Å^2