8H6
S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate
| Created: | 2017-07-07 |
| Last modified: | 2018-06-06 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 56 |
| Chiral Atom Count | 2 |
| Bond Count | 55 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate |
| Systematic Name (OpenEye OEToolkits) | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-methyl-3-oxidanylidene-pentanethioate |
| Formula | C17 H30 N2 O6 S |
| Molecular Weight | 390.495 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O |
| Canonical SMILES | CACTVS | 3.385 | CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | JDSOHAIZYDPIDP-RISCZKNCSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 101793875 |
