YCT
Summary
| Name: | 2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate |
| Formula: | C17 H34 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 455.44 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl (2~{S})-2-azanyl-4-methyl-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(N)CC(C)C |
| InChI | InChI | 1.06 | InChI=1S/C17H34N3O9P/c1-11(2)9-12(18)16(24)28-8-7-19-13(21)5-6-20-15(23)14(22)17(3,4)10-29-30(25,26)27/h11-12,14,22H,5-10,18H2,1-4H3,(H,19,21)(H,20,23)(H2,25,26,27)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | MUSPDHOUGBMSMQ-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N |
