SDO
Summary
| Name: | N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide |
| Formula: | C19 H35 N2 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 482.529 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide |
| OpenEye OEToolkits | 1.7.6 | [(3S)-4-[[3-[2-[3,7-bis(oxidanylidene)octylsulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphite |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCSCCC(=O)CCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H35N2O8PS/c1-14(22)5-4-6-15(23)8-11-31-12-10-20-16(24)7-9-21-18(26)17(25)19(2,3)13-29-30(27)28/h17,25,27-28H,4-13H2,1-3H3,(H,20,24)(H,21,26)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | TUVOCCHXVSLSRA-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)O |
| SMILES | CACTVS | 3.385 | CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O |
