BX6
Summary
| Name: | [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid |
| Formula: | C12 H18 B N O3 S |
| Formal charge: | 0 |
| Formula weight: | 267.152 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(1~{R})-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | FYDJFEUAPCQUQY-KOLCDFICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O |
| SMILES | CACTVS | 3.385 | C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | B(C(Cc1ccccc1)NC(=O)C(C)CS)(O)O |
