2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 286915
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: O=C(OCc1ccccc1)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,23)/t15-/m0/s1
• InChIKey: MFAOBGXYLNLLJE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• Synonyms: Z-Val-OSu

Database IDs

• CAS Number: 3496-11-5
• MDL Number: MFCD00053547
• PubChem SID: 180672446
• PubChem CID: 853556

CALCULATED PROPERTIES

• Acid pKa: 13.110829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8409802
• LogD (pH = 7.4): 1.8409795
• Log P: 1.8409802
• Molar Refractivity: 85.7267 cm^3
• Polarizability: 33.915493 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%