2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid

• ChemBase ID: 263361
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: N1(C(=O)C=CC1=O)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1C(=O)C=CC1=O)C(=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h3-5,8H,1-2H3,(H,13,14)
• InChIKey: AEDBVOJCMIDZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoic acid
• Synonyms: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09729578
• PubChem SID: 164319271
• PubChem CID: 16782869

CALCULATED PROPERTIES

• Acid pKa: 3.6840754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2921747
• LogD (pH = 7.4): -2.789803
• Log P: 0.5220159
• Molar Refractivity: 47.8222 cm^3
• Polarizability: 18.258345 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%