B9O
Summary
| Name: | N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide |
| Formula: | C17 H24 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 320.45 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(2~{S})-1-(1-benzothiophen-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(methylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | JVLQZVOPXODEAB-BBRMVZONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccccc12 |
| SMILES | CACTVS | 3.385 | CN[CH](C(C)C)C(=O)N[CH](CO)Cc1csc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H](C(=O)N[C@@H](Cc1csc2c1cccc2)CO)NC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)NC(Cc1csc2c1cccc2)CO)NC |
