89A
Summary
| Name: | 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 |
| Formula: | C14 H23 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 345.348 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | WZWJEECJEZLYRU-RSQHYNSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N)NC(=O)C(C)OC1C(C2OCC(C1O)O2)NC(=O)C |
