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62062-43-5 molecular structure
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(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

ChemBase ID: 90918
Molecular Formular: C21H36N4O6S
Molecular Mass: 472.59874
Monoisotopic Mass: 472.23555589
SMILES and InChIs

SMILES:
O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C21H36N4O6S/c1-21(2,3)31-20(30)24-13(18(27)28)8-6-7-11-22-16(26)10-5-4-9-15-17-14(12-32-15)23-19(29)25-17/h13-15,17H,4-12H2,1-3H3,(H,22,26)(H,24,30)(H,27,28)(H2,23,25,29)/t13-,14-,15-,17-/m0/s1
InChIKey:
XTQNFOCBPUXJCS-JKQORVJESA-N

Cite this record

CBID:90918 http://www.chembase.cn/molecule-90918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
IUPAC Traditional name
(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[(tert-butoxycarbonyl)amino]hexanoic acid
Synonyms
N-t-BOC-biocytin
Nα-Boc-Nε-biotinyl-L-lysine
Nε-Biotinyl-Nα-Boc-L-lysine
Nα-Boc-biocytin
N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-lysine
Nα-Boc-Nε-生物素基-L-赖氨酸
Nε-生物素基-Nα-Boc-L-赖氨酸
Nα-Boc-生物胞素
CAS Number
62062-43-5
MDL Number
MFCD00133628
Beilstein Number
5797526
PubChem SID
24849068
162077622
PubChem CID
16211301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9344199  H Acceptors
H Donor LogD (pH = 5.5) -0.42948574 
LogD (pH = 7.4) -2.0523949  Log P 1.1431013 
Molar Refractivity 119.5335 cm3 Polarizability 47.12176 Å3
Polar Surface Area 145.86 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>132°C dec. expand Show data source
132°C expand Show data source
MSDS Link
Download expand Show data source
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
Purity
≥98.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C21H36N4O6S expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR6301T external link
An intermediate for the synthesis of biocytin-containingpeptides.
Sigma Aldrich - 15083 external link
Packaging
500 mg in poly tube
Toronto Research Chemicals - B630000 external link
An intermediate in the synthesis of biocytin-containing peptides.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bodansky, M., and Fagen, D.T.: J. Am. Chem. Soc., 99, 235 (1977)
  • • Hodges, J., et al.: Bioorg. Med. Chem. Lett., 3, 905 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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