3-methyl-2-[2-(4-methylphenyl)acetamido]butanoic acid

• ChemBase ID: 279957
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(NC(=O)Cc1ccc(cc1)C)(C(=O)O)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H19NO3/c1-9(2)13(14(17)18)15-12(16)8-11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: BAHCEYWWLYTXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[2-(4-methylphenyl)acetamido]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[2-(4-methylphenyl)acetamido]butanoic acid
• Synonyms: 3-methyl-2-{[(4-methylphenyl)acetyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD08445122
• PubChem SID: 164335867
• PubChem CID: 16228541

CALCULATED PROPERTIES

• Acid pKa: 4.029511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99422145
• LogD (pH = 7.4): -0.6665074
• Log P: 2.4753916
• Molar Refractivity: 68.6998 cm^3
• Polarizability: 26.706871 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%