D2T
Summary
Name: | (3R)-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 | (3R)-3-(methylsulfanyl)-L-aspartic acid |
OpenEye OEToolkits | 1.9.2 | (2R,3R)-2-azanyl-3-methylsulfanyl-butanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NC(C(=O)O)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-STHAYSLISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CS[C@H]([C@H](N)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | CS[CH]([CH](N)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CS[C@H]([C@@H](C(=O)O)N)C(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CSC(C(C(=O)O)N)C(=O)O |