A7V
Summary
| Name: | N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| Formula: | C25 H47 Cl N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 584.083 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[2-(3-chloranyltetradec-2-enoylamino)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 | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(\Cl)CCCCCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C25H47ClN3O8P/c1-4-5-6-7-8-9-10-11-12-13-20(26)18-22(31)28-17-16-27-21(30)14-15-29-24(33)23(32)25(2,3)19-37-38(34,35)36/h18,23,32H,4-17,19H2,1-3H3,(H,27,30)(H,28,31)(H,29,33)(H2,34,35,36)/b20-18-/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | AFBUYZJEABFPSA-LQAKIXKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCC\C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(Cl)=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)Cl |
