27Q
Summary
| Name: | N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| Formula: | C16 H33 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 396.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 1.7.6 | [(3R)-4-[[3-(heptylamino)-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(OCC(C(O)C(=O)NCCC(=O)NCCCCCCC)(C)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H33N2O7P/c1-4-5-6-7-8-10-17-13(19)9-11-18-15(21)14(20)16(2,3)12-25-26(22,23)24/h14,20H,4-12H2,1-3H3,(H,17,19)(H,18,21)(H2,22,23,24)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | QTSWMJJVYAHWSJ-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
