429
Summary
| Name: | 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER |
| Synonyms: | COMPOUND 20 |
| Formula: | C25 H30 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 518.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {4-[(2S)-2-(acetylamino)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]-2-hydroxyphenoxy}acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-2-hydroxy-phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)c2c(O)cccc2OCCCCNC(=O)C(NC(=O)C)Cc1ccc(OCC(=O)O)c(O)c1 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O |
| SMILES | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H](Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | QEANZBIJPCAREV-KRWDZBQOSA-N |
