3UN
Summary
| Name: | (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID |
| Formula: | C21 H32 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 488.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid |
| OpenEye OEToolkits | 1.5.0 | [4-[2,2-bis(ethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OCC)(C(=O)OCC)CCNC(=O)OC(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O)OCC |
| SMILES | CACTVS | 3.341 | CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O)OCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(cc1)NS(=O)(=O)O)C(=O)OCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(cc1)NS(=O)(=O)O)C(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29) |
| InChIKey | InChI | 1.03 | VHLMZWXTBDMYOE-UHFFFAOYSA-N |
