VXE
Summary
| Name: | N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine |
| Formula: | C21 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 364.395 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(4-ethylphenyl)carbonylamino]-3-(2-oxidanylidene-1~{H}-quinolin-4-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2ccccc21)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C21H20N2O4/c1-2-13-7-9-14(10-8-13)20(25)23-18(21(26)27)11-15-12-19(24)22-17-6-4-3-5-16(15)17/h3-10,12,18H,2,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | MOLLEYXWWDYLEA-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)Nc3ccccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1ccc(cc1)C(=O)N[CH](CC2=CC(=O)Nc3ccccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)Nc3c2cccc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)C(=O)NC(CC2=CC(=O)Nc3c2cccc3)C(=O)O |
