0TD
Summary
| Name: | (3S)-3-(methylsulfanyl)-L-aspartic acid |
| Formula: | C5 H9 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 179.194 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-(methylsulfanyl)-L-aspartic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,3S)-2-azanyl-3-methylsulfanyl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)C(SC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 |
| InChIKey | InChI | 1.03 | AOSGDBLMPHPJQU-HRFVKAFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CS[C@@H]([C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CS[CH]([CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS[C@@H]([C@@H](C(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CSC(C(C(=O)O)N)C(=O)O |
