3-(2-methylbutanamido)benzoic acid

• ChemBase ID: 312184
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C(CC)C
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-3-8(2)11(14)13-10-6-4-5-9(7-10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: YMBLRAJBSUMZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylbutanamido)benzoic acid
• IUPAC Traditional name: 3-(2-methylbutanamido)benzoic acid
• Synonyms: 3-[(2-methylbutanoyl)amino]benzoic acid

Database IDs

• CAS Number: 890983-61-6
• MDL Number: MFCD07114406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96982366
• LogD (pH = 7.4): -0.64672345
• Log P: 2.55663
• Molar Refractivity: 61.9796 cm^3
• Polarizability: 23.07056 Å^3
• Polar Surface Area: 66.4 Å^2