MLN
Summary
| Name: | (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE |
| Formula: | C18 H28 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 445.404 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(4-nitrophenyl)-N~2~-[(2S)-2-(phosphonooxy)hexanoyl]-L-leucinamide |
| OpenEye OEToolkits | 1.5.0 | [(2S)-1-[[(2S)-4-methyl-1-[(4-nitrophenyl)amino]-1-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)[N+]([O-])=O)C(NC(=O)C(OP(=O)(O)O)CCCC)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](O[P](O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | CCCC[CH](O[P](O)(O)=O)C(=O)N[CH](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | HARXAJAHMRMERT-HOTGVXAUSA-N |
