2,5-dioxopyrrolidin-1-yl 2-acetamido-4-methylpentanoate

• ChemBase ID: 188705
• Molecular Formular: C12H18N2O5
• Molecular Mass: 270.28172
• Monoisotopic Mass: 270.12157169
• SMILES: N1(OC(=O)C(NC(=O)C)CC(C)C)C(=O)CCC1=O
• Canonical SMILES: CC(CC(C(=O)ON1C(=O)CCC1=O)NC(=O)C)C
• InChI: InChI=1S/C12H18N2O5/c1-7(2)6-9(13-8(3)15)12(18)19-14-10(16)4-5-11(14)17/h7,9H,4-6H2,1-3H3,(H,13,15)
• InChIKey: QAQCFVLHBSMMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-acetamido-4-methylpentanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-acetamido-4-methylpentanoate

Database IDs

• PubChem SID: 164244615
• PubChem CID: 4358846

CALCULATED PROPERTIES

• Acid pKa: 12.258919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13616933
• LogD (pH = 7.4): -0.13617449
• Log P: -0.13616917
• Molar Refractivity: 64.1685 cm^3
• Polarizability: 25.519337 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds