3-methyl-4-(3-methylbutanamido)benzoic acid

• ChemBase ID: 282672
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)C)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1C)C(=O)O)C
• InChI: InChI=1S/C13H17NO3/c1-8(2)6-12(15)14-11-5-4-10(13(16)17)7-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: PMMPHKBLAPVUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(3-methylbutanamido)benzoic acid
• IUPAC Traditional name: 3-methyl-4-(3-methylbutanamido)benzoic acid
• Synonyms: 3-methyl-4-(3-methylbutanamido)benzoic acid

Database IDs

• MDL Number: MFCD09048327
• PubChem SID: 180668203
• PubChem CID: 16775896

CALCULATED PROPERTIES

• Acid pKa: 4.1641045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4613695
• LogD (pH = 7.4): -0.24347234
• Log P: 2.814084
• Molar Refractivity: 66.9949 cm^3
• Polarizability: 24.831728 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.504

Product Information

• Purity: 95%