PN5
Summary
| Name: | (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate |
| Formula: | C16 H30 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 362.485 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate |
| OpenEye OEToolkits | 1.5.0 | [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,2-dimethylpropanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS |
| SMILES | CACTVS | 3.341 | CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O |
| InChI | InChI | 1.03 | InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | KVQSHCZSRKQWCB-LBPRGKRZSA-N |
