3-(3,3-dimethylbutanamido)benzoic acid

• ChemBase ID: 28246
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1cc(NC(=O)CC(C)(C)C)ccc1)O
• Canonical SMILES: O=C(CC(C)(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)8-11(15)14-10-6-4-5-9(7-10)12(16)17/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: FLPJVCYHCRNXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dimethylbutanamido)benzoic acid
• IUPAC Traditional name: 3-(3,3-dimethylbutanamido)benzoic acid
• Synonyms: 3-[(3,3-Dimethylbutanoyl)amino]benzoic acid

Database IDs

• CAS Number: 915923-42-1
• MDL Number: MFCD08569894
• PubChem SID: 160991553
• PubChem CID: 16790071

CALCULATED PROPERTIES

• Acid pKa: 3.9196622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0139607
• LogD (pH = 7.4): -0.6026122
• Log P: 2.60071
• Molar Refractivity: 66.4288 cm^3
• Polarizability: 24.906612 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