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

• ChemBase ID: 293590
• Molecular Formular: C12H18N2O6
• Molecular Mass: 286.28112
• Monoisotopic Mass: 286.11648631
• SMILES: O=C(OC(C)(C)C)NCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O6/c1-12(2,3)19-11(18)13-7-6-10(17)20-14-8(15)4-5-9(14)16/h4-7H2,1-3H3,(H,13,18)
• InChIKey: TVWATMRQKCTKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: Boc-Beta-Ala-OSu

Database IDs

• CAS Number: 32703-87-0
• MDL Number: MFCD00038647
• PubChem SID: 180679121
• PubChem CID: 10684599

CALCULATED PROPERTIES

• Acid pKa: 14.747577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.048780046
• LogD (pH = 7.4): -0.04878006
• Log P: -0.048780046
• Molar Refractivity: 66.1296 cm^3
• Polarizability: 26.277895 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%