2-(2-phenoxyacetamido)-3-phenylpropanoic acid

• ChemBase ID: 113469
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C(C(=O)O)(NC(=O)COc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C17H17NO4/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)
• InChIKey: MEXVAAGSEKDAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-phenoxyacetamido)-3-phenylpropanoic acid
• Synonyms: 2-(2-Phenoxy-acetylamino)-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00266828
• PubChem SID: 162097994
• PubChem CID: 272826

CALCULATED PROPERTIES

• Acid pKa: 3.7853937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6970611
• LogD (pH = 7.4): -0.85566455
• Log P: 2.4133651
• Molar Refractivity: 80.5222 cm^3
• Polarizability: 31.533382 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.491

Product Information

• Purity: 95+%