QN0
Summary
| Name: | (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C21 H23 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 397.424 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-4-oxidanyl-1-[[4-(propan-2-ylcarbamoylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H23N3O5/c1-11(2)22-21(29)23-13-8-6-12(7-9-13)19(26)24-18-14-4-3-5-17(25)15(14)10-16(18)20(27)28/h3-9,11,16,18,25H,10H2,1-2H3,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | GNIIMSGFFQRDIB-FUHWJXTLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3cccc(c3C[C@@H]2C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O |
