A1JNT

[(2~{S},3~{S})-3-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid

Created:2025-08-26
Last modified:  2026-02-18

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count2
Bond Count44
Aromatic Bond Count5
2D diagram of A1JNT
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Chemical Component Summary

Name[(2~{S},3~{S})-3-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
Systematic Name (OpenEye OEToolkits)[(2~{S},3~{S})-3-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
FormulaC12 H17 N5 O8 S2
Molecular Weight423.422
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COC(=O)CON=C(C(=O)N[CH](C=O)[CH](C)N[S](O)(=O)=O)c1csc(N)n1
SMILESOpenEye OEToolkits2.0.7CC(C(C=O)NC(=O)C(=NOCC(=O)OC)c1csc(n1)N)NS(=O)(=O)O
Canonical SMILESCACTVS3.385 COC(=O)CO/N=C(/C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1csc(N)n1
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]([C@@H](C=O)NC(=O)C(=NOCC(=O)OC)c1csc(n1)N)NS(=O)(=O)O
InChIInChI1.06 InChI=1S/C12H17N5O8S2/c1-6(17-27(21,22)23)7(3-18)14-11(20)10(8-5-26-12(13)15-8)16-25-4-9(19)24-2/h3,5-7,17H,4H2,1-2H3,(H2,13,15)(H,14,20)(H,21,22,23)/t6-,7+/m0/s1
InChIKeyInChI1.06 JSCREYWKSPYSLM-NKWVEPMBSA-N