LOZ
Summary
| Name: | 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
| Formula: | C22 H24 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 396.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-({(1S,2R)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCN |
| InChI | InChI | 1.03 | InChI=1S/C22H24N2O5/c23-9-3-6-19(25)24-17-11-13-4-1-2-5-15(13)16(17)10-14-7-8-18-21(29-12-28-18)20(14)22(26)27/h1-2,4-5,7-8,16-17H,3,6,9-12,23H2,(H,24,25)(H,26,27)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | JAXONHRCCIOGKL-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | NCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCN |
