QCN
Summary
| Name: | (2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal |
| Formula: | C13 H19 N O3 |
| Formal charge: | 0 |
| Formula weight: | 237.295 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | OPICDRDJURXPOL-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cc(C[C@H](N)C(O)=O)ccc1O |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1cc(C[CH](N)C(O)=O)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(ccc1O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(ccc1O)CC(C(=O)O)N |
