FRA
Summary
| Name: | [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID |
| Formula: | C21 H23 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 429.423 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [({(3aR,4R,7R,7aR)-2-[4-(acetylamino)phenyl]-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl}carbamoyl)oxy]acetic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)COC(=O)NC12CCC(CC1)C3C(=O)N(C(=O)C23)c4ccc(NC(=O)C)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC(CC4)(NC(=O)OCC(O)=O)[C@@H]3C2=O |
| SMILES | CACTVS | 3.341 | CC(=O)Nc1ccc(cc1)N2C(=O)[CH]3C4CCC(CC4)(NC(=O)OCC(O)=O)[CH]3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)Nc1ccc(cc1)N2C(=O)[C@@H]3C4CCC([C@@H]3C2=O)(CC4)NC(=O)OCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)Nc1ccc(cc1)N2C(=O)C3C4CCC(C3C2=O)(CC4)NC(=O)OCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | WBCOLMYVEBTZOA-OKRSVSQCSA-N |
