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

• ChemBase ID: 191606
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCCC(=O)O)O)C(=O)C
• Canonical SMILES: OC(=O)CCCN1C(c2ccccc2)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C16H17NO5/c1-10(18)13-14(11-6-3-2-4-7-11)17(16(22)15(13)21)9-5-8-12(19)20/h2-4,6-7,14,21H,5,8-9H2,1H3,(H,19,20)
• InChIKey: BXYLWAMRNSCKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247516
• PubChem CID: 4584713

CALCULATED PROPERTIES

• Acid pKa: 4.2059884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49140877
• LogD (pH = 7.4): -2.6691294
• Log P: 0.8317169
• Molar Refractivity: 79.4334 cm^3
• Polarizability: 30.24226 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds