3-(3,3-dimethylbutanamido)-4-methylbenzoic acid

• ChemBase ID: 28247
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(NC(=O)CC(C)(C)C)cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-9-5-6-10(13(17)18)7-11(9)15-12(16)8-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: IQZBVCIRKSIHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dimethylbutanamido)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(3,3-dimethylbutanamido)-4-methylbenzoic acid
• Synonyms: 3-[(3,3-Dimethylbutanoyl)amino]-4-methylbenzoic acid

Database IDs

• CAS Number: 915921-64-1
• MDL Number: MFCD08569895
• PubChem SID: 160991554
• PubChem CID: 16784423

CALCULATED PROPERTIES

• Acid pKa: 4.1285853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.72764
• LogD (pH = 7.4): 0.03337859
• Log P: 3.1141312
• Molar Refractivity: 71.47 cm^3
• Polarizability: 26.66883 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