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

• ChemBase ID: 14324
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: C1(N(C(=O)C(=C1C(=O)C)O)CCC(=O)O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1N(CCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C16H17NO6/c1-9(18)13-14(10-4-3-5-11(8-10)23-2)17(7-6-12(19)20)16(22)15(13)21/h3-5,8,14,21H,6-7H2,1-2H3,(H,19,20)
• InChIKey: BVGRQVWNLZHBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436088-34-5
• MDL Number: MFCD02231019
• PubChem SID: 160977631
• PubChem CID: 3140879

CALCULATED PROPERTIES

• Acid pKa: 3.860556
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.274502
• LogD (pH = 7.4): -3.458175
• Log P: 0.38538438
• Molar Refractivity: 81.1416 cm^3
• Polarizability: 30.96224 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