2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 190086
• Molecular Formular: C15H15NO5
• Molecular Mass: 289.2833
• Monoisotopic Mass: 289.09502259
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)C(C(=O)O)C)O)C(=O)C
• Canonical SMILES: OC(=O)C(N1C(c2ccccc2)C(=C(C1=O)O)C(=O)C)C
• InChI: InChI=1S/C15H15NO5/c1-8(15(20)21)16-12(10-6-4-3-5-7-10)11(9(2)17)13(18)14(16)19/h3-8,12,18H,1-2H3,(H,20,21)
• InChIKey: PVIOMRJMVNJYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)propanoic acid

Database IDs

• PubChem SID: 164245996
• PubChem CID: 3394826

CALCULATED PROPERTIES

• Acid pKa: 3.7211802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91544706
• LogD (pH = 7.4): -2.9329236
• Log P: 0.8748072
• Molar Refractivity: 74.4729 cm^3
• Polarizability: 28.412834 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds