6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanoic acid

• ChemBase ID: 162113
• Molecular Formular: C22H38N4O5S
• Molecular Mass: 470.62592
• Monoisotopic Mass: 470.25629134
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(NCCCCCC(=O)NCCCCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C22H38N4O5S/c27-18(23-14-8-2-4-12-20(29)30)10-3-1-7-13-24-19(28)11-6-5-9-17-21-16(15-32-17)25-22(31)26-21/h16-17,21H,1-15H2,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31)/t16-,17-,21-/m0/s1
• InChIKey: SRKRKWYAHKIBEW-FIKGOQFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanoic acid
• IUPAC Traditional name: 6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanoic acid
• Synonyms: 6-[[6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]hexanoic Acid; N-Biotinylcaproylaminocaproic Acid

Database IDs

• CAS Number: 89889-51-0
• PubChem SID: 162256248
• PubChem CID: 22851428

CALCULATED PROPERTIES

• Acid pKa: 4.4718933
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.12720196
• LogD (pH = 7.4): -1.8931139
• Log P: 0.9384797
• Molar Refractivity: 122.9707 cm^3
• Polarizability: 48.216908 Å^3
• Polar Surface Area: 136.63 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: White Solid
• Melting Point: 185-195°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B395730

A biotinylated cross-linking reagent.

REFERENCES

• Ki, S., et al.: J. Biol. Chem., 275, 39231 (2000)