A1AMO
Summary
| Name: | N-[2-(glycylamino)ethyl]-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| Formula: | C13 H27 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 398.349 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(glycylamino)ethyl]-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[2-(2-azanylethanoylamino)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)CN |
| InChI | InChI | 1.06 | InChI=1S/C13H27N4O8P/c1-13(2,8-25-26(22,23)24)11(20)12(21)17-4-3-9(18)15-5-6-16-10(19)7-14/h11,20H,3-8,14H2,1-2H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24) |
| InChIKey | InChI | 1.06 | ZCWBBGZAVLIBIM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)CN |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CN)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CN)O |
