E9V
Summary
| Name: | N-methyl-L-histidine |
| Formula: | C7 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 169.181 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-L-histidine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-(1~{H}-imidazol-5-yl)-2-(methylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(Cc1cnc[NH]1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 |
| InChIKey | InChI | 1.06 | CYZKJBZEIFWZSR-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](Cc1[nH]cnc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CN[CH](Cc1[nH]cnc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN[C@@H](Cc1cnc[nH]1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(Cc1cnc[nH]1)C(=O)O |
