Q31
Summary
| Name: | 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid |
| Formula: | C20 H25 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 387.43 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2S)-2-{[(1H-imidazol-4-ylacetyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ncnc3 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N3O5/c1-12(2)5-13(8-22-17(24)7-15-9-21-10-23-15)6-14-3-4-16-19(28-11-27-16)18(14)20(25)26/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | CHUQQKDYOQZYHZ-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]cn3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]cn3 |
