MGK
Summary
| Name: | methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate |
| Synonyms: | ((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1H-imidazol-4-yl)-propionic acid methyl ester |
| Formula: | C20 H26 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 402.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate |
| OpenEye OEToolkits | 1.7.2 | 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(3-phenylpropyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2 |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCCc2ccccc2)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | OLFNGPVNZBLJOR-KRWDZBQOSA-N |
