RVS
Summary
| Name: | (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid |
| Formula: | C22 H23 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 393.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CCC1C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C22H23N3O4/c26-20(14-5-8-15(9-6-14)23-22(29)24-16-10-11-16)25-19-17-4-2-1-3-13(17)7-12-18(19)21(27)28/h1-6,8-9,16,18-19H,7,10-12H2,(H,25,26)(H,27,28)(H2,23,24,29)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | BJZXTCJBAZHJRX-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CCc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
