2,5-dioxopyrrolidin-1-yl 3-methyl-2-(phenylformamido)butanoate

• ChemBase ID: 189344
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N1(OC(=O)C(NC(=O)c2ccccc2)C(C)C)C(=O)CCC1=O
• Canonical SMILES: CC(C(C(=O)ON1C(=O)CCC1=O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C16H18N2O5/c1-10(2)14(17-15(21)11-6-4-3-5-7-11)16(22)23-18-12(19)8-9-13(18)20/h3-7,10,14H,8-9H2,1-2H3,(H,17,21)
• InChIKey: KNRQTSDFSULWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-methyl-2-(phenylformamido)butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-methyl-2-(phenylformamido)butanoate

Database IDs

• PubChem SID: 164245254
• PubChem CID: 42648564

CALCULATED PROPERTIES

• Acid pKa: 15.02062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3513901
• LogD (pH = 7.4): 1.3513904
• Log P: 1.3513904
• Molar Refractivity: 80.161 cm^3
• Polarizability: 31.146927 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds