3-(2,2-dimethylpropanamido)-2-methylbenzoic acid

• ChemBase ID: 311199
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(Nc1c(c(C(=O)O)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-8-9(11(15)16)6-5-7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: XKGHRGHYWNJOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)-2-methylbenzoic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)-2-methylbenzoic acid
• Synonyms: 3-[(2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid

Database IDs

• CAS Number: 312317-36-5
• MDL Number: MFCD01158917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4997622
• LogD (pH = 7.4): -0.07102741
• Log P: 3.1814969
• Molar Refractivity: 66.9208 cm^3
• Polarizability: 24.832806 Å^3
• Polar Surface Area: 66.4 Å^2