BX9
Summary
| Name: | [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid |
| Formula: | C11 H15 B F N O3 S |
| Formal charge: | 0 |
| Formula weight: | 271.116 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(~{R})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | CDDJMEDWZMPIRW-XCBNKYQSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1 |
| SMILES | CACTVS | 3.385 | C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B([C@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O |
