3-(4-ethoxyphenyl)-3-(furan-2-ylformamido)propanoic acid

• ChemBase ID: 11073
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)OCC)c1occc1
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)c1ccco1)CC(=O)O
• InChI: InChI=1S/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: BKGVNTNREZYTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-3-(furan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-3-(furan-2-ylformamido)propanoic acid
• Synonyms: 3-(4-Ethoxy-phenyl)-3-[(furan-2-carbonyl)-amino]-propionic acid

Database IDs

• CAS Number: 385400-96-4
• MDL Number: MFCD02278355
• PubChem SID: 160974380
• PubChem CID: 3124261

CALCULATED PROPERTIES

• Acid pKa: 4.1423326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.432775
• LogD (pH = 7.4): -1.265671
• Log P: 1.8061818
• Molar Refractivity: 78.7026 cm^3
• Polarizability: 30.084778 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false