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

• ChemBase ID: 14325
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: C1(N(C(=O)C(=C1C(=O)C)O)CCC(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)CCN1C(c2ccc(cc2)C(C)C)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C18H21NO5/c1-10(2)12-4-6-13(7-5-12)16-15(11(3)20)17(23)18(24)19(16)9-8-14(21)22/h4-7,10,16,23H,8-9H2,1-3H3,(H,21,22)
• InChIKey: YNYIRYJQVBFYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436088-35-6
• MDL Number: MFCD02231023
• PubChem SID: 160977632
• PubChem CID: 3140884

CALCULATED PROPERTIES

• Acid pKa: 4.091814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3582359
• LogD (pH = 7.4): -1.7284255
• Log P: 1.7880648
• Molar Refractivity: 88.8692 cm^3
• Polarizability: 33.82958 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false