Home > Compound List > Compound details
244760-26-7 molecular structure
click picture or here to close

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

ChemBase ID: 156010
Molecular Formular: C15H25F3N4O4S
Molecular Mass: 414.4436096
Monoisotopic Mass: 414.15486096
SMILES and InChIs

SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.NCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C13H24N4O2S.C2HF3O2/c14-6-3-7-15-11(18)5-2-1-4-10-12-9(8-20-10)16-13(19)17-12;3-2(4,5)1(6)7/h9-10,12H,1-8,14H2,(H,15,18)(H2,16,17,19);(H,6,7)/t9-,10-,12-;/m0./s1
InChIKey:
XIFKYHZIURRTHB-SVMJMOIZSA-N

Cite this record

CBID:156010 http://www.chembase.cn/molecule-156010.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3-aminopropyl)pentanamide; trifluoroacetic acid
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3-aminopropyl)pentanamide; trifluoroacetic acid
Synonyms
N-(3-Aminopropyl)biotinamide trifluoroacetate
N-(+)-Biotinyl-3-aminopropylammonium trifluoroacetate
CAS Number
244760-26-7
MDL Number
MFCD03791090
Beilstein Number
8665808
PubChem SID
24886302
162250148
PubChem CID
16218435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
71776 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.493127  H Acceptors
H Donor LogD (pH = 5.5) -4.009403 
LogD (pH = 7.4) -3.2853062  Log P -1.000867 
Molar Refractivity 79.585 cm3 Polarizability 31.391888 Å3
Polar Surface Area 96.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H24N4O2S · C2HF3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 71776 external link
Other Notes
Novel reagent for labeling of electrophilic derivatives with biotin1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle