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

• ChemBase ID: 228376
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N(C(=O)c1ccc(cc1)C)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: VHARFVDRHZIASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(4-methylphenyl)formamido]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[(4-methylphenyl)formamido]butanoic acid
• Synonyms: 3-Methyl-2-(4-methyl-benzoylamino)-butyric acid

Database IDs

• MDL Number: MFCD03658008
• PubChem SID: 164284286
• PubChem CID: 2941839

CALCULATED PROPERTIES

• Acid pKa: 3.9437392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9316416
• LogD (pH = 7.4): -0.6952292
• Log P: 2.4952264
• Molar Refractivity: 64.6484 cm^3
• Polarizability: 24.658543 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%