TVN
Summary
| Name: | N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-valyl-L-aspartamide |
| Formula: | C21 H32 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 529.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-valyl-L-aspartamide |
| OpenEye OEToolkits | 1.5.0 | [4-[(2R)-2-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoyl]-4-methylamino-4-oxo-butyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.341 | CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C21H32N5O9P/c1-11(2)18(21(31)25-15(19(23)29)10-16(22)27)26-20(30)13(9-17(28)24-3)8-12-4-6-14(7-5-12)35-36(32,33)34/h4-7,11,13,15,18H,8-10H2,1-3H3,(H2,22,27)(H2,23,29)(H,24,28)(H,25,31)(H,26,30)(H2,32,33,34)/t13-,15+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | CCEFGGFBPGVHRR-XUWXXGDYSA-N |
