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

• ChemBase ID: 300411
• Molecular Formular: C12H18N2O6
• Molecular Mass: 286.28112
• Monoisotopic Mass: 286.11648631
• SMILES: CC(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC(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)
• InChIKey: COMUWNFVTWKSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: Boc-Ala-Osu; N-Boc-L-alanine N-succinimidyl ester

Database IDs

• CAS Number: 3392-05-0
• EC Number: 222-229-7
• MDL Number: MFCD00065974
• Beilstein Number: 3560476

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

Physical Property

• Melting Point: 161-163°C
• Optical Rotation: -52 (c=2.5 in dioxane)

Safety Information

• Storage Warning: Moisture Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%