JO9

(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created: 2022-05-06
Last modified:  2023-03-08

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count3
Bond Count49
Aromatic Bond Count0
2D diagram of JO9
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Chemical Component Summary

Name(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonymsmecillinam degradation product
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FormulaC15 H25 N3 O4 S
Molecular Weight343.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2
SMILESOpenEye OEToolkits2.0.7CC1(C(NC(S1)C(C(=O)N2CCCCCC2)NC=O)C(=O)O)C
Canonical SMILESCACTVS3.385 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC=O)C(=O)N2CCCCCC2
Canonical SMILESOpenEye OEToolkits2.0.7 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C(=O)O)C
InChIInChI1.06 InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1
InChIKeyInChI1.06 PMJUGUXXJDBOJL-SDDRHHMPSA-N

Related Resource References

Resource NameReference
PubChem 166638175