N88
Summary
| Name: | (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
| Formula: | C12 H19 N O6 |
| Formal charge: | 0 |
| Formula weight: | 273.282 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(O)C=C(C(=O)NC(C)(C)C)C(O)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)(C)NC(=O)C1=C[C](O)(C[CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)NC(=O)C1=C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO6/c1-11(2,3)13-9(16)6-4-12(19,10(17)18)5-7(14)8(6)15/h4,7-8,14-15,19H,5H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | BDNCEUNKGWSSTP-RWYTXXIDSA-N |
