3-[2-(4-phenylphenoxy)acetamido]propanoic acid

• ChemBase ID: 13292
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1cccc(c1)c1ccc(cc1)OCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(COc1ccc(cc1)c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C17H17NO4/c19-16(18-11-10-17(20)21)12-22-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19)(H,20,21)
• InChIKey: VMWUNRVLMUZGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-phenylphenoxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(4-phenylphenoxy)acetamido]propanoic acid
• Synonyms: 3-[2-(Biphenyl-4-yloxy)-acetylamino]-propionic acid

Database IDs

• MDL Number: MFCD03011452
• PubChem SID: 160976599
• PubChem CID: 3151741

CALCULATED PROPERTIES

• Acid pKa: 3.8423512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41120976
• LogD (pH = 7.4): -1.1699072
• Log P: 2.0725126
• Molar Refractivity: 81.2449 cm^3
• Polarizability: 32.868294 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false