1-[3-({[(tert-butoxy)carbonyl]amino}amino)-3-oxopropyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 172495
• Molecular Formular: C12H17N3O5
• Molecular Mass: 283.28048
• Monoisotopic Mass: 283.11682066
• SMILES: C1=CC(=O)N(C1=O)CCC(=O)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NNC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H17N3O5/c1-12(2,3)20-11(19)14-13-8(16)6-7-15-9(17)4-5-10(15)18/h4-5H,6-7H2,1-3H3,(H,13,16)(H,14,19)
• InChIKey: RQBQFETUSNMAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(tert-butoxy)carbonyl]amino}amino)-3-oxopropyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-{[(tert-butoxycarbonyl)amino]amino}-3-oxopropyl)pyrrole-2,5-dione
• Synonyms: 2-[3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]hydrazinecarboxylic Acid 1,1-Dimethylethyl Ester; 3-(Maleimidopropane-1-carbonyl-1-(tert-butyl)carbazate

Database IDs

• CAS Number: 1076198-38-3
• PubChem SID: 164228405
• PubChem CID: 29982820

CALCULATED PROPERTIES

• Acid pKa: 10.093242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42038184
• LogD (pH = 7.4): -0.42115095
• Log P: -0.420372
• Molar Refractivity: 69.1494 cm^3
• Polarizability: 26.433126 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - M140170

A sulfhydryl and carbohydrate reactive, heterobifunctional crosslinking reagent.