2,5-dioxopyrrolidin-1-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 287099
• Molecular Formular: C12H18N2O6
• Molecular Mass: 286.28112
• Monoisotopic Mass: 286.11648631
• SMILES: CC(C)(C)OC(=O)N[C@H](C)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: C[C@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O6/c1-7(13-11(18)19-12(2,3)4)10(17)20-14-8(15)5-6-9(14)16/h7H,5-6H2,1-4H3,(H,13,18)/t7-/m1/s1
• InChIKey: COMUWNFVTWKSDT-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: Boc-D-Ala-OSu

Database IDs

• CAS Number: 34404-33-6
• MDL Number: MFCD00037907
• PubChem SID: 180672630
• PubChem CID: 11580086

CALCULATED PROPERTIES

• Acid pKa: 13.084517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28297144
• LogD (pH = 7.4): 0.28297067
• Log P: 0.28297147
• Molar Refractivity: 65.9241 cm^3
• Polarizability: 26.277895 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%