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

• ChemBase ID: 11321
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(C(=O)NC(C(=O)O)Cc2ccccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: QUAPVNIKMOMEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylfuran-3-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(2,5-dimethylfuran-3-yl)formamido]-3-phenylpropanoic acid
• Synonyms: 2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD02222696
• PubChem SID: 160974628
• PubChem CID: 2896685

CALCULATED PROPERTIES

• Acid pKa: 4.120492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89580184
• LogD (pH = 7.4): -0.79594237
• Log P: 2.2900043
• Molar Refractivity: 78.0434 cm^3
• Polarizability: 29.225794 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