2QZ
Summary
| Name: | N,N-dimethyl-L-threonine |
| Formula: | C6 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 147.172 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,N-dimethyl-L-threonine |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-2-(dimethylamino)-3-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N(C)C)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C6H13NO3/c1-4(8)5(6(9)10)7(2)3/h4-5,8H,1-3H3,(H,9,10)/t4-,5+/m1/s1 |
| InChIKey | InChI | 1.03 | CIVVRPHZRYVSCF-UHNVWZDZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)O)N(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)O)N(C)C)O |
