A1BY8
Summary
| Name: | C16 alpha-bromoamide |
| Formula: | C27 H53 Br N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 658.603 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{2-[(2S)-2-bromohexadecanamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{R})-4-[[3-[2-[[(2~{S})-2-bromanylhexadecanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(Br)CCCCCCCCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C27H53BrN3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(28)25(34)31-20-19-29-23(32)17-18-30-26(35)24(33)27(2,3)21-39-40(36,37)38/h22,24,33H,4-21H2,1-3H3,(H,29,32)(H,30,35)(H,31,34)(H2,36,37,38)/t22-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | WRZPJKRMVZRMQR-UPVQGACJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC[C@H](Br)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC[CH](Br)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCCCCCCCCCCC[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCCCCCCCCCCCC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)Br |
