WEF

N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine

Created: 2014-09-25
Last modified:  2015-01-21

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count50
Aromatic Bond Count17
2D diagram of WEF
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Chemical Component Summary

NameN-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
Systematic Name (OpenEye OEToolkits)(2S)-3-(4-hydroxyphenyl)-2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]propanoic acid
FormulaC21 H17 F3 N2 O4 S
Molecular Weight450.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
SMILESCACTVS3.385Cc1nc(sc1C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3ccc(cc3)O)C(=O)O
Canonical SMILESCACTVS3.385 Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O
InChIInChI1.03 InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyInChI1.03 VRYKCDADDIVMLC-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 86580388