KBP
Summary
| Name: | S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate |
| Synonyms: | 3-hydroxydecanoyl-N-acetylcysteamine |
| Formula: | C14 H27 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 289.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate |
| OpenEye OEToolkits | 1.7.6 | S-(2-acetamidoethyl) (3R)-3-oxidanyldecanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-13(17)11-14(18)19-10-9-15-12(2)16/h13,17H,3-11H2,1-2H3,(H,15,16)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | AKKZYNFGIOAWKB-CYBMUJFWSA-N |
| SMILES | ACDLabs | 12.01 | O=C(SCCNC(=O)C)CC(O)CCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCC[C@@H](O)CC(=O)SCCNC(C)=O |
| SMILES | CACTVS | 3.370 | CCCCCCC[CH](O)CC(=O)SCCNC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCC[C@H](CC(=O)SCCNC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCC(CC(=O)SCCNC(=O)C)O |
