ITZ
Summary
| Name: | 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid |
| Formula: | C9 H14 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 214.285 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{S},2~{S})-1-azanyl-2-methyl-butyl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(c1nc(C(=O)O)cs1)C(CC)C |
| InChI | InChI | 1.03 | InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | FONDEYGOPBRTIE-FSPLSTOPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](N)c1scc(n1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](N)c1scc(n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H](c1nc(cs1)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(c1nc(cs1)C(=O)O)N |
