KNB
Summary
| Name: | 3-(methylsulfonyl)-L-alanine |
| Formula: | C4 H9 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 167.184 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(methylsulfonyl)-L-alanine |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-azanyl-3-methylsulfonyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(CC(C(=O)O)N)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)C[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)C[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CS(=O)(=O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CS(=O)(=O)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C4H9NO4S/c1-10(8,9)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 |
| InChIKey | InChI | 1.03 | AINYOQVNQVOYSR-VKHMYHEASA-N |
