4-[(2,2-dimethylpropanamido)methyl]benzoic acid

• ChemBase ID: 279058
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NCc1ccc(C(=O)O)cc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: BFCDDEYQCCNMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethylpropanamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,2-dimethylpropanamido)methyl]benzoic acid
• Synonyms: 4-[(2,2-dimethylpropanamido)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09815705
• PubChem SID: 164334968
• PubChem CID: 18071250

CALCULATED PROPERTIES

• Acid pKa: 4.06524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92801356
• LogD (pH = 7.4): -0.7454899
• Log P: 2.3749802
• Molar Refractivity: 64.9338 cm^3
• Polarizability: 24.914719 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%