K55

(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid

Created: 2008-05-09
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of K55
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Chemical Component Summary

Name(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
Synonyms(S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
FormulaC24 H27 F4 N O4
Molecular Weight469.469
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC
SMILESCACTVS3.341CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(CC)C(=O)O
Canonical SMILESCACTVS3.341 CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)C(=O)O
InChIInChI1.03 InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1
InChIKeyInChI1.03 AJSFKATVCYWKJN-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL375471
PubChem 16220190
ChEMBL CHEMBL375471