5-methyl-2-(2-methylpropanamido)benzoic acid

• ChemBase ID: 312207
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)C(C)C
• InChI: InChI=1S/C12H15NO3/c1-7(2)11(14)13-10-5-4-8(3)6-9(10)12(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
• InChIKey: LVAJYOKFNNWOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(2-methylpropanamido)benzoic acid
• Synonyms: 2-(isobutyrylamino)-5-methylbenzoic acid

Database IDs

• CAS Number: 890982-57-7
• MDL Number: MFCD07114388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.339956
• LogD (pH = 7.4): -0.08164684
• Log P: 3.2754827
• Molar Refractivity: 62.4198 cm^3
• Polarizability: 22.997057 Å^3
• Polar Surface Area: 66.4 Å^2