56X

(4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Created: 2021-08-12
Last modified:  2022-05-11

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count4
Bond Count45
Aromatic Bond Count0
2D diagram of 56X
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Chemical Component Summary

Name(4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(4~{R},5~{S},6~{S})-4-methyl-6-[(1~{R})-1-oxidanylethyl]-7-oxidanylidene-3-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
FormulaC15 H21 N O6 S
Molecular Weight343.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)OC(=O)CSC1=C(N2[CH]([CH]1C)[CH]([CH](C)O)C2=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1C2C(C(=O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)C(C)O
Canonical SMILESCACTVS3.385 CC(C)OC(=O)CSC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)[C@@H](C)O
InChIInChI1.03 InChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1
InChIKeyInChI1.03 ZNVHAIJDJMRLJY-YJFSRANCSA-N

Related Resource References

Resource NameReference
PubChem 122174217