4-[(2-methylpropanamido)methyl]benzoic acid

• ChemBase ID: 28288
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(NCc1ccc(C(=O)O)cc1)C(C)C
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-8(2)11(14)13-7-9-3-5-10(6-4-9)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: RMFFHXZHRXYKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpropanamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-methylpropanamido)methyl]benzoic acid
• Synonyms: 4-[(Isobutyrylamino)methyl]benzoic acid

Database IDs

• CAS Number: 908495-37-4
• MDL Number: MFCD08593372
• PubChem SID: 160991595
• PubChem CID: 17148642

CALCULATED PROPERTIES

• Acid pKa: 4.065235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37199968
• LogD (pH = 7.4): -1.3015041
• Log P: 1.8189659
• Molar Refractivity: 60.4328 cm^3
• Polarizability: 23.07864 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false