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1144516-95-9 molecular structure
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3-azaniumyl-2-oxopropyl 2,6-bis(trifluoromethyl)benzoate 4-methylbenzene-1-sulfonate

ChemBase ID: 179090
Molecular Formular: C19H17F6NO6S
Molecular Mass: 501.3967992
Monoisotopic Mass: 501.06807759
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(F)(F)F)C(=O)OCC(=O)C[NH3+])C(F)(F)F.c1c(ccc(c1)C)S(=O)(=O)[O-]
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].[NH3+]CC(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C12H9F6NO3.C7H8O3S/c13-11(14,15)7-2-1-3-8(12(16,17)18)9(7)10(21)22-5-6(20)4-19;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4-5,19H2;2-5H,1H3,(H,8,9,10)
InChIKey:
ZNTJKSNSJAUSMC-UHFFFAOYSA-N

Cite this record

CBID:179090 http://www.chembase.cn/molecule-179090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-azaniumyl-2-oxopropyl 2,6-bis(trifluoromethyl)benzoate 4-methylbenzene-1-sulfonate
IUPAC Traditional name
3-ammonio-2-oxopropyl 2,6-bis(trifluoromethyl)benzoate tosylate
Synonyms
2,6-Bis(trifluoromethyl)benzoic Acid 3-Amino-2-oxopropyl Ester 4-Methylbenzenesulfonate
TF3BOK
2,6-Trifluoromethylbenzyloxy Glycine Methyl Ketone Tosylate
CAS Number
1144516-95-9
PubChem SID
164235000
PubChem CID
71752763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791200 external link Add to cart
PubChem 71752763 external link
Data Source Data ID Price
TRC
T791200 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.6096735  H Acceptors
H Donor LogD (pH = 5.5) 0.42298976 
LogD (pH = 7.4) 2.1009781  Log P 2.6158988 
Molar Refractivity 74.3189 cm3 Polarizability 22.913982 Å3
Polar Surface Area 71.01 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791200 external link
2,6-Trifluoromethylbenzyloxy Glycine Methyl Ketone is used in the synthesis electrophilic glycine analogs. Ubiquitin C-terminal electrophiles are activity-based probes for identification and mechanistic study of Ubiquitin conjugating machinery.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hicke, L., et al.: Nat. Rev. Mol. Cell Biol., 2, 195 (2001)
  • • Borodovsky, A., et al.: Chem. Biol., 9, 1149 (2001)
  • • Pickart, C., et al.: Biochim. Biophys. Acta, 1695, 55 (2001)
  • • Newton, K., et al.: Cancer Invest., 25, 502 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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