tert-butyl N-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)carbamate

• ChemBase ID: 172488
• Molecular Formular: C17H27N3O5
• Molecular Mass: 353.41338
• Monoisotopic Mass: 353.19507098
• SMILES: C1=CC(=O)N(C1=O)CCNC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NCCN1C(=O)C=CC1=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)19-10-6-4-5-7-13(21)18-11-12-20-14(22)8-9-15(20)23/h8-9H,4-7,10-12H2,1-3H3,(H,18,21)(H,19,24)
• InChIKey: UPZAILOIXILPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}pentyl)carbamate
• Synonyms: N-[6-[[2-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]amino]-6-oxohexyl]carbamic Acid 1,1-Dimethylethyl Ester; N-(2-Maleimidoethyl)-6-t-Boc-aminohexanamide

Database IDs

• CAS Number: 1076198-36-1
• PubChem SID: 164228398
• PubChem CID: 45039677

CALCULATED PROPERTIES

• Acid pKa: 15.221353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.592414
• LogD (pH = 7.4): 0.59241474
• Log P: 0.59241474
• Molar Refractivity: 92.5308 cm^3
• Polarizability: 35.551933 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M138415

A heterobifunctional crosslinking reagent.