methyl 2-{[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino}propanoate

• ChemBase ID: 191993
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)CC(C1=O)NC(C(=O)OC)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)CC(C1=O)NC(C(=O)OC)C
• InChI: InChI=1S/C16H20N2O5/c1-4-23-12-7-5-11(6-8-12)18-14(19)9-13(15(18)20)17-10(2)16(21)22-3/h5-8,10,13,17H,4,9H2,1-3H3
• InChIKey: QVJPQDCDNXREIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino}propanoate
• IUPAC Traditional name: methyl 2-{[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino}propanoate

Database IDs

• PubChem SID: 164247903
• PubChem CID: 3715777

CALCULATED PROPERTIES

• Acid pKa: 13.858632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8465871
• LogD (pH = 7.4): 0.8899001
• Log P: 0.8904814
• Molar Refractivity: 81.2854 cm^3
• Polarizability: 32.302868 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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