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

• ChemBase ID: 270411
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(C(=O)O)(NC(=O)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C14H19NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: QCSHUNOZULVRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(3-phenylpropanamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(3-phenylpropanamido)butanoic acid
• Synonyms: 3-methyl-2-(3-phenylpropanamido)butanoic acid

Database IDs

• MDL Number: MFCD09736547
• PubChem SID: 164326321
• PubChem CID: 16789771

CALCULATED PROPERTIES

• Acid pKa: 4.1460404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0366526
• LogD (pH = 7.4): -0.6629003
• Log P: 2.406539
• Molar Refractivity: 68.2596 cm^3
• Polarizability: 26.784151 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%