CPJ
Summary
| Name: | BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE |
| Formula: | C16 H24 N2 O12 |
| Formal charge: | 0 |
| Formula weight: | 436.368 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | ({cis)-5,5'-[ethane-1,2-diylbis(carbamoyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid) |
| OpenEye OEToolkits | 1.5.0 | 5-[2-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonylamino]ethylcarbamoyloxy]-2-methyl-1,3-dioxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC1COC(OC1)(C(=O)O)C)NCCNC(=O)OC2COC(OC2)(C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[C]1(OC[CH](CO1)OC(=O)NCCNC(=O)O[CH]2CO[C](C)(OC2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15+,16+ |
| InChIKey | InChI | 1.03 | HAVIIPIIAVTNFO-GXZHHNFCSA-N |
