89A

2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide

Created: 2016-04-30
Last modified:  2017-05-17

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count7
Bond Count48
Aromatic Bond Count0
2D diagram of 89A
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Chemical Component Summary

Name2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide
Systematic Name (OpenEye OEToolkits)2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide
FormulaC14 H23 N3 O7
Molecular Weight345.348
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C(=O)N)NC(=O)C(C)OC1C(C2OCC(C1O)O2)NC(=O)C
Canonical SMILESCACTVS3.385 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](C(=O)NC(C)C(=O)N)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C
InChIInChI1.03 InChI=1S/C14H23N3O7/c1-5(12(15)20)16-13(21)6(2)23-11-9(17-7(3)18)14-22-4-8(24-14)10(11)19/h5-6,8-11,14,19H,4H2,1-3H3,(H2,15,20)(H,16,21)(H,17,18)/t5-,6+,8+,9+,10+,11+,14+/m0/s1
InChIKeyInChI1.03 WZWJEECJEZLYRU-RSQHYNSWSA-N

Related Resource References

Resource NameReference
PubChem 126963309