2S8
Summary
| Name: | (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid |
| Formula: | C21 H30 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 374.474 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.341 | CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | AWVCKFLATUTBCX-INIZCTEOSA-N |
