3-methyl-2-(2-phenylacetamido)butanoic acid

• ChemBase ID: 233552
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(NC(=O)Cc1ccccc1)(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-11(15)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: FJGOZOLLBLTSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2-phenylacetamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(2-phenylacetamido)butanoic acid
• Synonyms: 3-methyl-2-[(phenylacetyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD00451539
• PubChem SID: 164289462
• PubChem CID: 3501227

CALCULATED PROPERTIES

• Acid pKa: 4.1443167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5904506
• LogD (pH = 7.4): -1.1085898
• Log P: 1.9619703
• Molar Refractivity: 63.6586 cm^3
• Polarizability: 24.945433 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%