N'-[(tert-butoxy)carbonyl]-11-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)undecanehydrazide

• ChemBase ID: 172497
• Molecular Formular: C20H33N3O5
• Molecular Mass: 395.49312
• Monoisotopic Mass: 395.24202117
• SMILES: C1=CC(=O)N(C1=O)CCCCCCCCCCC(=O)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NNC(=O)OC(C)(C)C)CCCCCCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H33N3O5/c1-20(2,3)28-19(27)22-21-16(24)12-10-8-6-4-5-7-9-11-15-23-17(25)13-14-18(23)26/h13-14H,4-12,15H2,1-3H3,(H,21,24)(H,22,27)
• InChIKey: NBTFCGXTQDBNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(tert-butoxy)carbonyl]-11-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)undecanehydrazide
• IUPAC Traditional name: N'-(tert-butoxycarbonyl)-11-(2,5-dioxopyrrol-1-yl)undecanehydrazide
• Synonyms: 2-[11-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxoundecyl]hydrazinecarboxylic Acid 1,1-Dimethylethyl Ester; 11-Maleimidoundecane-1-carbonyl-1-(t-butyl)carbazate

Database IDs

• CAS Number: 1076198-39-4
• PubChem SID: 164228407
• PubChem CID: 29982822

CALCULATED PROPERTIES

• Acid pKa: 10.69584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9802673
• LogD (pH = 7.4): 2.9800751
• Log P: 2.98027
• Molar Refractivity: 106.1114 cm^3
• Polarizability: 41.044106 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - M151275

A sulfhydryl and carbonyl reactive crosslinking reagent.