CNO
Summary
| Name: | 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROPIONIC ACID |
| Formula: | C30 H32 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 548.584 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2,2'-{benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)benzene-4,1-diyloxy]}bis(2-methylpropanoic acid) |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[2-[[3-[2-[4-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyphenyl]ethanoylamino]phenyl]amino]-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(OC(C(=O)O)(C)C)cc3)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(Oc1ccc(CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)=O)cc3)c2)cc1)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(Oc1ccc(CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)=O)cc3)c2)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)O)Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(cc3)OC(C)(C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)O)Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(cc3)OC(C)(C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H32N2O8/c1-29(2,27(35)36)39-23-12-8-19(9-13-23)16-25(33)31-21-6-5-7-22(18-21)32-26(34)17-20-10-14-24(15-11-20)40-30(3,4)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38) |
| InChIKey | InChI | 1.03 | QRJRPWUABHMWAG-UHFFFAOYSA-N |
