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

• ChemBase ID: 162089
• Molecular Formular: C15H25N3O4S3
• Molecular Mass: 407.5717
• Monoisotopic Mass: 407.1007193
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)O
• Canonical SMILES: O=C(NCCSSCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H25N3O4S3/c19-12(16-6-8-25-24-7-5-13(20)21)4-2-1-3-11-14-10(9-23-11)17-15(22)18-14/h10-11,14H,1-9H2,(H,16,19)(H,20,21)(H2,17,18,22)/t10-,11-,14-/m0/s1
• InChIKey: LUKYYZVIDAWYMZ-MJVIPROJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104582-29-8
• PubChem SID: 162256224
• PubChem CID: 40592465

CALCULATED PROPERTIES

• Acid pKa: 4.023925
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1370132
• LogD (pH = 7.4): -2.7956657
• Log P: 0.34953395
• Molar Refractivity: 102.7868 cm^3
• Polarizability: 40.303112 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; DMSO
• Apperance: White Solid
• Melting Point: 173-175°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Kobayashi, N., et al.: Anal. Biochem., 357, 311 (2006)