2-(2-methylbutanamido)-3-phenylpropanoic acid

• ChemBase ID: 246171
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(C(=O)NC(C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C14H19NO3/c1-3-10(2)13(16)15-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: MFVGNVWWWJGWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylbutanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-methylbutanamido)-3-phenylpropanoic acid
• Synonyms: 2-(2-methylbutanamido)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09738423
• PubChem SID: 164302081
• PubChem CID: 16791623

CALCULATED PROPERTIES

• Acid pKa: 4.2083583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2737694
• LogD (pH = 7.4): -0.4432026
• Log P: 2.5845525
• Molar Refractivity: 68.3625 cm^3
• Polarizability: 26.78393 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%