YCK
Summary
| Name: | N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide |
| Formula: | C17 H35 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 454.456 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-4-methyl-pentanoyl]amino]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(N)CC(C)C |
| InChI | InChI | 1.06 | InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | OHVFVHYHCFDMRA-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N)C(=O)NCCNC(=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)NCCNC(=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)NCCNC(=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)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N |
