3V9
Summary
| Name: | N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| Formula: | C17 H25 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 432.362 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 1.9.2 | [(3R)-4-[[3-(1,3-benzodioxol-5-ylmethylamino)-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)NCc1ccc2OCOc2c1 |
| InChI | InChI | 1.03 | InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | BHYGBZMPSWVNBD-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O |
