941
Summary
| Name: | 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID |
| Synonyms: | COMPOUND 15 |
| Formula: | C29 H36 N2 O12 |
| Formal charge: | 0 |
| Formula weight: | 604.602 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenoxy]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | GFLFMVSYYFLPFQ-IBGZPJMESA-N |
