JXF

(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid

Created: 2022-08-30
Last modified:  2023-08-30

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count3
Bond Count46
Aromatic Bond Count6
2D diagram of JXF
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Chemical Component Summary

Name(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S})-5,5-dimethyl-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
FormulaC16 H20 N2 O6 S
Molecular Weight368.405
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2ccccc2)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1(C(NC(S1)C(C(=O)O)NC(=O)COc2ccccc2)C(=O)O)C
Canonical SMILESCACTVS3.385 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)COc2ccccc2)C(=O)O)C
InChIInChI1.06 InChI=1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1
InChIKeyInChI1.06 FJTUHYOOCYRLJI-RWMBFGLXSA-N

Related Resource References

Resource NameReference
PubChem 6914606