2-[(5-tert-butyl-2-methylfuran-3-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 14432
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1(cc(oc1C)C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)c1cc(oc1C)C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23NO4/c1-12-14(11-16(24-12)19(2,3)4)17(21)20-15(18(22)23)10-13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: MCSWOHOPDTWQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-tert-butyl-2-methylfuran-3-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(5-tert-butyl-2-methylfuran-3-yl)formamido]-3-phenylpropanoic acid
• Synonyms: 2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD02222766
• PubChem SID: 160977739
• PubChem CID: 596838

CALCULATED PROPERTIES

• Acid pKa: 4.309376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3397262
• LogD (pH = 7.4): 0.599352
• Log P: 3.5555003
• Molar Refractivity: 91.4371 cm^3
• Polarizability: 34.728592 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false