MRJ
Summary
| Name: | N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| Formula: | C23 H46 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 523.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[2-(dodecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C23H46N3O8P/c1-4-5-6-7-8-9-10-11-12-13-19(27)24-16-17-25-20(28)14-15-26-22(30)21(29)23(2,3)18-34-35(31,32)33/h21,29H,4-18H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | HNUNEXIROQFTBE-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
