methyl 4-[3-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)propanamido]benzoate
Chemical Structure Depiction of
methyl 4-[3-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)propanamido]benzoate
methyl 4-[3-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)propanamido]benzoate
Compound characteristics
| Compound ID: | L705-1398 |
| Compound Name: | methyl 4-[3-(2-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl)propanamido]benzoate |
| Molecular Weight: | 462.54 |
| Molecular Formula: | C21 H22 N2 O6 S2 |
| Smiles: | CC1CC(Nc2cc(ccc2S1)S(CCC(Nc1ccc(cc1)C(=O)OC)=O)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.3249 |
| logD: | 2.324 |
| logSw: | -2.9886 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 98.478 |
| InChI Key: | OVXOHNKJGLPLEJ-CYBMUJFWSA-N |