methyl 4-[3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamido]benzoate
Chemical Structure Depiction of
methyl 4-[3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamido]benzoate
methyl 4-[3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamido]benzoate
Compound characteristics
| Compound ID: | L705-0612 |
| Compound Name: | methyl 4-[3-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)butanamido]benzoate |
| Molecular Weight: | 462.54 |
| Molecular Formula: | C21 H22 N2 O6 S2 |
| Smiles: | CC(CC(Nc1ccc(cc1)C(=O)OC)=O)S(c1ccc2c(c1)NC(CCS2)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.393 |
| logD: | 2.3915 |
| logSw: | -2.9839 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 99.214 |
| InChI Key: | NSSHPGSXCUIRQG-ZDUSSCGKSA-N |