2,5-dioxopyrrolidin-1-yl 2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanoate

• ChemBase ID: 80085
• Molecular Formular: C20H26N2O7
• Molecular Mass: 406.42964
• Monoisotopic Mass: 406.17400118
• SMILES: N1(OC(=O)C(NC(=O)OCc2ccccc2)C(OC(C)(C)C)C)C(=O)CCC1=O
• Canonical SMILES: O=C(NC(C(OC(C)(C)C)C)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
• InChI: InChI=1S/C20H26N2O7/c1-13(28-20(2,3)4)17(18(25)29-22-15(23)10-11-16(22)24)21-19(26)27-12-14-8-6-5-7-9-14/h5-9,13,17H,10-12H2,1-4H3,(H,21,26)
• InChIKey: AKQWPEOOTKFCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanoate
• Synonyms: 2,5-dioxotetrahydro-1H-pyrrol-1-yl 2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanoate

Database IDs

• MDL Number: MFCD00276416
• PubChem SID: 162067205
• PubChem CID: 2775787

CALCULATED PROPERTIES

• Acid pKa: 13.039654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.020236
• LogD (pH = 7.4): 2.0202353
• Log P: 2.0202363
• Molar Refractivity: 101.2504 cm^3
• Polarizability: 40.135174 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true