ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate
TL;DR: ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate (CAS 487033-24-9) is a chemical compound with molecular formula C19H24F3N3O3S and molecular weight 431.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
Also Known As: ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate, (S)-ethyl 2-((4,5-dimethylbenzo[d]thiazol-2-yl)amino)-3,3,3-trifluoro-2-pentanamidopropanoate, 2-(4,5-Dimethyl-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-pentanoylamino-propionic acid ethyl ester, Ethyl 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate, Ethyl 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate #
| Molecular Formula | C19H24F3N3O3S |
|---|---|
| Molecular Weight | 431.15 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 431.14905 |
| Heavy Atoms | 29 |
| Complexity | 593.0 |
Chemical Identifiers
| CAS Number | 487033-24-9 |
|---|---|
| SMILES | CCCCC(=O)NC(C(=O)OCC)(C(F)(F)F)NC1=NC2=C(S1)C=CC(=C2C)C |
| InChIKey | OAKUDGNVXGYCEJ-UHFFFAOYSA-N |
Product Overview
ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate (CAS 487033-24-9), with molecular formula C19H24F3N3O3S and molecular weight 431.15 g/mol. IUPAC: ethyl 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate.
Chemical Property Profile of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate
Property Insights of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate
The XLogP value of 6.0 indicates that ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate. Following Lipinski's Rule of Five, ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate?
The CAS number of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate is 487033-24-9.
What is the molecular formula of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate?
The molecular formula of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate is C19H24F3N3O3S.
What is the molecular weight of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate?
The molecular weight of ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate is 431.15 g/mol.
Where can I buy ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate?
You can request a quote for ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate?
Yes, KEHONG BIO provides custom synthesis services for ethyl N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-(pentanoylamino)alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.