2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate

• ChemBase ID: 287551
• Molecular Formular: C17H19N3O7
• Molecular Mass: 377.34866
• Monoisotopic Mass: 377.12229996
• SMILES: O=C(OCc1ccccc1)N[C@@H](CCC(=O)N)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H19N3O7/c18-13(21)7-6-12(16(24)27-20-14(22)8-9-15(20)23)19-17(25)26-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,21)(H,19,25)/t12-/m0/s1
• InChIKey: KAADPWIOJORBEB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• Synonyms: Z-Gln-OSu

Database IDs

• CAS Number: 34078-85-8
• MDL Number: MFCD00153330
• PubChem SID: 180673082
• PubChem CID: 51341851

CALCULATED PROPERTIES

• Acid pKa: 12.99441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20660843
• LogD (pH = 7.4): -0.20660937
• Log P: -0.20660838
• Molar Refractivity: 89.3437 cm^3
• Polarizability: 35.220573 Å^3
• Polar Surface Area: 145.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%