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

• ChemBase ID: 158620
• Molecular Formular: C17H29F3N4O4S
• Molecular Mass: 442.4967696
• Monoisotopic Mass: 442.18616109
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H28N4O2S.C2HF3O2/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14;3-2(4,5)1(6)7/h11-12,14H,1-10,16H2,(H,17,20)(H2,18,19,21);(H,6,7)/t11-,12-,14-;/m0./s1
• InChIKey: QWKKJNXOPDNIEU-RGESYUBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(5-aminopentyl)pentanamide; trifluoroacetic acid
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(5-aminopentyl)pentanamide; trifluoroacetic acid
• Synonyms: Biotin-cadaverine; N-(5-Aminopentyl)biotinamide trifluoroacetate salt

Database IDs

• MDL Number: MFCD03452814
• PubChem SID: 162252756
• PubChem CID: 16007074

CALCULATED PROPERTIES

• Acid pKa: 13.493567
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -3.0629244
• LogD (pH = 7.4): -2.643114
• Log P: -0.038935635
• Molar Refractivity: 88.8306 cm^3
• Polarizability: 35.062325 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO or DMF: soluble
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Mol. Weight: mol wt 442.5
• Empirical Formula (Hill Notation): C17H29F3N4O4S

DETAILS

Sigma Aldrich - A5348

Application
Biotinylation reagent