A1JNQ

[(2~{S},3~{S})-3-[[2-(2-azanylidene-1,3-thiazolidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid

Created:2025-08-22
Last modified:  2026-02-18

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count2
Bond Count53
Aromatic Bond Count5
2D diagram of A1JNQ
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Chemical Component Summary

Name[(2~{S},3~{S})-3-[[2-(2-azanylidene-1,3-thiazolidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid
FormulaC15 H23 N5 O8 S2
Molecular Weight465.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](N[S](O)(=O)=O)[CH](NC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(N)n1)C=O
SMILESOpenEye OEToolkits2.0.7CC(C(C=O)NC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(n1)N)NS(=O)(=O)O
Canonical SMILESCACTVS3.385 C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)C(=N/OCC(=O)OC(C)(C)C)\c1csc(N)n1)C=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]([C@@H](C=O)NC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(n1)N)NS(=O)(=O)O
InChIInChI1.06 InChI=1S/C15H23N5O8S2/c1-8(20-30(24,25)26)9(5-21)17-13(23)12(10-7-29-14(16)18-10)19-27-6-11(22)28-15(2,3)4/h5,7-9,20H,6H2,1-4H3,(H2,16,18)(H,17,23)(H,24,25,26)/t8-,9+/m0/s1
InChIKeyInChI1.06 VKHLDMKKUGJGSJ-DTWKUNHWSA-N