8VL
Summary
| Name: | 4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid |
| Formula: | C24 H21 Br N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 465.339 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[2-[[(2~{R})-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | MCJIJRUBPRBSIT-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23 |
| SMILES | CACTVS | 3.385 | C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N |
