1MQ

(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid

Created:2013-04-02
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count4
Bond Count63
Aromatic Bond Count18
2D diagram of 1MQ

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Chemical Component Summary

Name(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
Systematic Name (OpenEye OEToolkits)(E,2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxidanylidene-morpholin-4-yl]pent-3-enoic acid
FormulaC28 H24 Cl2 F N O4
Molecular Weight528.399
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
SMILESCACTVS3.370CC=C[CH](N1[CH]([CH](O[CH](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC=CC(C(=O)O)N1C(C(OC(C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl
Canonical SMILESCACTVS3.370 C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C/C=C/[C@H](C(=O)O)N1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl
InChIInChI1.03 InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1
InChIKeyInChI1.03 KFJHASQDDHBQDA-GYEZOCHYSA-N

Related Resource References

Resource NameReference
PubChem 137347970