2-[4-(2-methylpropanamido)phenyl]acetic acid

• ChemBase ID: 120238
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C12H15NO3/c1-8(2)12(16)13-10-5-3-9(4-6-10)7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: IENCDDAEDZXMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropanamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-methylpropanamido)phenyl]acetic acid
• Synonyms: 2-(4-isobutyramidophenyl)acetic acid

Database IDs

• PubChem SID: 162214591
• PubChem CID: 16790555

CALCULATED PROPERTIES

• Acid pKa: 3.8855577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47260788
• LogD (pH = 7.4): -1.1287663
• Log P: 2.0922265
• Molar Refractivity: 61.43 cm^3
• Polarizability: 23.09567 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true