MGH
Summary
| Name: | methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate |
| Synonyms: | (S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl ester |
| Formula: | C20 H24 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 416.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate |
| OpenEye OEToolkits | 1.7.0 | 2-[[2-[[(2R)-3-(1H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(3-phenylpropanoyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(C(=O)CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2ncnc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2 |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | COC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C20H24N4O6/c1-30-20(29)16(9-15-10-21-13-22-15)23-17(25)11-24(12-19(27)28)18(26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | FTBNIEVYMZAOPN-MRXNPFEDSA-N |
