2-[4-(3,3-dimethylbutanamido)phenyl]acetic acid

• ChemBase ID: 279491
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)9-12(16)15-11-6-4-10(5-7-11)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: MTDFRKQOCOBRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,3-dimethylbutanamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(3,3-dimethylbutanamido)phenyl]acetic acid
• Synonyms: 2-[4-(3,3-dimethylbutanamido)phenyl]acetic acid

Database IDs

• MDL Number: MFCD09741224
• PubChem SID: 164335401
• PubChem CID: 16794396

CALCULATED PROPERTIES

• Acid pKa: 4.0090113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.080043
• LogD (pH = 7.4): -0.5730035
• Log P: 2.5808752
• Molar Refractivity: 70.4802 cm^3
• Polarizability: 26.769333 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%