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

• ChemBase ID: 162090
• Molecular Formular: C16H29N3O3S
• Molecular Mass: 343.48476
• Monoisotopic Mass: 343.1929628
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCO
• Canonical SMILES: OCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H29N3O3S/c20-10-6-2-1-5-9-17-14(21)8-4-3-7-13-15-12(11-23-13)18-16(22)19-15/h12-13,15,20H,1-11H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
• InChIKey: NUCYJOAYBYFSDA-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(6-hydroxyhexyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(6-hydroxyhexyl)pentanamide
• Synonyms: (3aS,4S,6aR)-Hexahydro-N-(6-hydroxyhexyl)-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; 6-N-Biotinylaminohexanol

Database IDs

• CAS Number: 106451-92-7
• PubChem SID: 162256225
• PubChem CID: 15085414

CALCULATED PROPERTIES

• Acid pKa: 13.493079
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.51251316
• LogD (pH = 7.4): 0.5125145
• Log P: 0.5125148
• Molar Refractivity: 91.7741 cm^3
• Polarizability: 36.0154 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 177-179°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Higson, A.P., et al.: Synthesis, 3, 407 (1999)