QRC
Summary
| Name: | (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C19 H19 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 369.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[4-(methylcarbamoylamino)phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H19N3O5/c1-20-19(27)21-11-7-5-10(6-8-11)17(24)22-16-12-3-2-4-15(23)13(12)9-14(16)18(25)26/h2-8,14,16,23H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,27)/t14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | AIAOTJWQHRPTHB-GOEBONIOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3cccc(c3C[C@@H]2C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O |
