5WI
Summary
| Name: | (3S,6Z)-3-[(2S)-butan-2-yl]-6-[(2R)-2-methyl-2,3-bis(oxidanyl)propylidene]piperazine-2,5-dione |
| Formula: | C12 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 256.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{Z})-3-[(2~{S})-butan-2-yl]-6-[(2~{R})-2-methyl-2,3-bis(oxidanyl)propylidene]piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H20N2O4/c1-4-7(2)9-11(17)13-8(10(16)14-9)5-12(3,18)6-15/h5,7,9,15,18H,4,6H2,1-3H3,(H,13,17)(H,14,16)/b8-5-/t7-,9-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | KGPSCQPJVWXIGR-PMSMWWAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)/C(NC1=O)=C/[C@@](C)(O)CO |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)C(NC1=O)=C[C](C)(O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N/C(=C\[C@](C)(CO)O)/C(=O)N1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(=CC(C)(CO)O)C(=O)N1 |
