33K
Summary
| Name: | N-benzyl-N-(carboxymethyl)glycyl-L-histidine |
| Formula: | C17 H20 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 360.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzyl-N-(carboxymethyl)glycyl-L-histidine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[2-[2-hydroxy-2-oxoethyl-(phenylmethyl)amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(Cc1ccccc1)CC(=O)NC(C(=O)O)Cc2cncn2 |
| InChI | InChI | 1.03 | InChI=1S/C17H20N4O5/c22-15(20-14(17(25)26)6-13-7-18-11-19-13)9-21(10-16(23)24)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H,18,19)(H,20,22)(H,23,24)(H,25,26)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | ZCJIWRBKBPEIFF-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN(CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)CN(CC(=O)N[CH](Cc1[nH]cnc1)C(O)=O)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CN(CC(=O)NC(Cc2cnc[nH]2)C(=O)O)CC(=O)O |
