4-methyl-3-(3-methylbutanamido)benzoic acid

• ChemBase ID: 28250
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(NC(=O)CC(C)C)cc(C(=O)O)ccc1C
• Canonical SMILES: CC(CC(=O)Nc1cc(ccc1C)C(=O)O)C
• InChI: InChI=1S/C13H17NO3/c1-8(2)6-12(15)14-11-7-10(13(16)17)5-4-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: ZZUQMZLGKVBIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(3-methylbutanamido)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(3-methylbutanamido)benzoic acid
• Synonyms: 4-Methyl-3-[(3-methylbutanoyl)amino]benzoic acid

Database IDs

• CAS Number: 915923-60-3
• MDL Number: MFCD08569897
• PubChem SID: 160991557
• PubChem CID: 16773609

CALCULATED PROPERTIES

• Acid pKa: 4.128588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4275956
• LogD (pH = 7.4): -0.26666668
• Log P: 2.814084
• Molar Refractivity: 66.9949 cm^3
• Polarizability: 24.831848 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