MGW
Summary
| Name: | methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate |
| Synonyms: | ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]-3-(1H-imidazol-4-yl)-propionic acid methyl ester |
| Formula: | C19 H24 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 388.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-(carboxymethyl)-N-(2-phenylethyl)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]-phenethyl-amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2 |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H24N4O5/c1-28-19(27)16(9-15-10-20-13-21-15)22-17(24)11-23(12-18(25)26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | GGPUXIJTYUPCEL-INIZCTEOSA-N |
