3-(2-methylpropanamido)benzoic acid

• ChemBase ID: 28238
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: OXGBTVAWGOSFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 3-(2-methylpropanamido)benzoic acid
• Synonyms: 3-(Isobutyrylamino)benzoic acid

Database IDs

• CAS Number: 28533-44-0
• MDL Number: MFCD00227316
• PubChem SID: 160991545
• PubChem CID: 849127

CALCULATED PROPERTIES

• Acid pKa: 3.9196062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5252581
• LogD (pH = 7.4): -1.0912904
• Log P: 2.1120613
• Molar Refractivity: 57.3786 cm^3
• Polarizability: 21.236128 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false