ML3
Summary
| Name: | 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium |
| Formula: | C8 H19 N2 O2 S |
| Formal charge: | 1 |
| Formula weight: | 207.314 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium |
| OpenEye OEToolkits | 1.5.0 | 2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylethyl-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CSCC[N+](C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[N+](C)(C)CCSC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | C[N+](C)(C)CCSC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N+](C)(C)CCSC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[N+](C)(C)CCSCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H18N2O2S/c1-10(2,3)4-5-13-6-7(9)8(11)12/h7H,4-6,9H2,1-3H3/p+1/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | DOTVFUARKFIRGC-ZETCQYMHSA-O |
