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

• ChemBase ID: 14323
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: C1(N(C(=O)C(=C1C(=O)C)O)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C16H17NO6/c1-9(18)13-14(10-3-5-11(23-2)6-4-10)17(8-7-12(19)20)16(22)15(13)21/h3-6,14,21H,7-8H2,1-2H3,(H,19,20)
• InChIKey: NJKMDJJVFBMYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
• Synonyms: 3-[3-Acetyl-4-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid

Database IDs

• CAS Number: 370584-35-3
• MDL Number: MFCD02159083
• PubChem SID: 160977630
• PubChem CID: 2889236

CALCULATED PROPERTIES

• Acid pKa: 3.8866494
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2493179
• LogD (pH = 7.4): -3.4452355
• Log P: 0.38538438
• Molar Refractivity: 81.1416 cm^3
• Polarizability: 30.962206 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds