5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)pentanamide

• ChemBase ID: 162106
• Molecular Formular: C18H33N3O6S
• Molecular Mass: 419.53612
• Monoisotopic Mass: 419.20900679
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H33N3O6S/c22-6-8-26-10-12-27-11-9-25-7-5-19-16(23)4-2-1-3-15-17-14(13-28-15)20-18(24)21-17/h14-15,17,22H,1-13H2,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
• InChIKey: ZXIIDTTUJDVFCP-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)pentanamide
• Synonyms: 1-Biotinylamino-3,6,9-trioxaundecane-11-ol

Database IDs

• PubChem SID: 162256241
• PubChem CID: 40634955

CALCULATED PROPERTIES

• Acid pKa: 13.480682
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0948721
• LogD (pH = 7.4): -1.0948718
• Log P: -1.0948714
• Molar Refractivity: 106.1926 cm^3
• Polarizability: 41.86879 Å^3
• Polar Surface Area: 118.15 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White to Off-White Solid
• Melting Point: 97-100°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B395060

A membrane impermeable Biotinylation reagent.