3-(furan-2-ylformamido)-3-phenylpropanoic acid

• ChemBase ID: 11176
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1cc(oc1)C(=O)NC(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C14H13NO4/c16-13(17)9-11(10-5-2-1-3-6-10)15-14(18)12-7-4-8-19-12/h1-8,11H,9H2,(H,15,18)(H,16,17)
• InChIKey: MMPXOXNLAORIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylformamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(furan-2-ylformamido)-3-phenylpropanoic acid
• Synonyms: 3-(2-Furoylamino)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD02108132
• PubChem SID: 160974483
• PubChem CID: 2882812

CALCULATED PROPERTIES

• Acid pKa: 4.334939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4151303
• LogD (pH = 7.4): -1.3302373
• Log P: 1.607045
• Molar Refractivity: 67.4908 cm^3
• Polarizability: 25.709179 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false