8PO
Summary
| Name: | (2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid |
| Synonyms: | (R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid |
| Formula: | C12 H15 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 269.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-(4-hydroxyphenyl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | XFVAHOYBWXJSDW-GMSGAONNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |
| SMILES | CACTVS | 3.385 | C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O |
