![rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one structure](/static/products/114/114686-84-9.png)
rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
TL;DR: rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (CAS 114686-84-9) is a chemical compound with molecular formula C31H36N2O6S and molecular weight 564.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Also Known As: rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one, (2S)-3beta-Acetoxy-2,3-dihydro-2beta-(4-methoxyphenyl)-5-[2-[methyl[2-(3,4-dimethoxyphenyl)ethyl]amino]ethyl]-1,5-benzothiazepin-4(5H)-one, (2S,3S)-5-(2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
| Molecular Formula | C31H36N2O6S |
|---|---|
| Molecular Weight | 564.23 g/mol |
| LogP | 4.9986 |
| Topological Polar Surface Area | 77.54 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 564.22943 |
| Heavy Atoms | 40 |
| Complexity | 1315.4326 |
Chemical Identifiers
| CAS Number | 114686-84-9 |
|---|---|
| SMILES | CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)CCC3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)OC |
Product Overview
rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (CAS 114686-84-9), with molecular formula C31H36N2O6S and molecular weight 564.23 g/mol. IUPAC: [(2S,3S)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
Chemical Property Profile of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Property Insights of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
The XLogP value of 4.9986 indicates that rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.54 Ų falls within the moderate polarity range, balancing permeability and solubility for rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one. Following Lipinski's Rule of Five, rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one?
The CAS number of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one is 114686-84-9.
What is the molecular formula of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one?
The molecular formula of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one is C31H36N2O6S.
What is the molecular weight of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one?
The molecular weight of rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one is 564.23 g/mol.
Where can I buy rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one?
You can request a quote for rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.