4SF
Summary
| Name: | (2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid |
| Formula: | C9 H17 N O2 |
| Formal charge: | 0 |
| Formula weight: | 171.237 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | (Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(C)C)(/C=C(\C(=O)O)C)NC |
| InChI | InChI | 1.03 | InChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5-/t8-/m1/s1 |
| InChIKey | InChI | 1.03 | BXJVQBBLPBXDAY-GRKOMRHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H](\C=C(C)/C(O)=O)C(C)C |
| SMILES | CACTVS | 3.385 | CN[CH](C=C(C)C(O)=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)[C@@H](/C=C(/C)\C(=O)O)NC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(C=C(C)C(=O)O)NC |
