HW3

(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid

Created: 2021-02-19
Last modified:  2021-10-06

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count18
2D diagram of HW3
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Chemical Component Summary

Name(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
FormulaC26 H25 F2 N O5
Molecular Weight469.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[CH](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
SMILESOpenEye OEToolkits2.0.7CCC(Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3ccc(cc3)F)OC)C(=O)O
Canonical SMILESCACTVS3.385 CC[C@@H](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H](Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3ccc(cc3)F)OC)C(=O)O
InChIInChI1.03 InChI=1S/C26H25F2NO5/c1-3-18(26(31)32)12-16-4-10-23(33-2)21(13-16)25(30)29-15-17-5-11-24(22(28)14-17)34-20-8-6-19(27)7-9-20/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t18-/m0/s1
InChIKeyInChI1.03 FKBICARWJMAAKA-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 156612865