2-[(5-bromofuran-2-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 77417
• Molecular Formular: C14H12BrNO4
• Molecular Mass: 338.15338
• Monoisotopic Mass: 336.99496987
• SMILES: OC(=O)C(NC(=O)c1ccc(o1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(o1)C(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H12BrNO4/c15-12-7-6-11(20-12)13(17)16-10(14(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,17)(H,18,19)
• InChIKey: ZQXXSMINIGSUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromofuran-2-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(5-bromofuran-2-yl)formamido]-3-phenylpropanoic acid
• Synonyms: N-[(5-Bromofuran-2-yl)carbonyl]-DL-phenylalanine; 2-[(5-Bromofuran-2-yl)carbonylamino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09728316
• PubChem SID: 162042290
• PubChem CID: 16781617

CALCULATED PROPERTIES

• Acid pKa: 3.1969855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3332459E-4
• LogD (pH = 7.4): -1.1659808
• Log P: 2.279991
• Molar Refractivity: 75.0263 cm^3
• Polarizability: 28.70306 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant