SHW
Summary
| Name: | S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate |
| Formula: | C19 H37 N2 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 500.544 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxyoctanethioate |
| OpenEye OEToolkits | 1.6.1 | S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.352 | CCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H37N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h14,17,22,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | FOTLWMVULALMIY-RHSMWYFYSA-N |
