![methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate structure](/static/products/489/489419-34-3.png)
methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate
TL;DR: methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate (CAS 489419-34-3) is a chemical compound with molecular formula C18H17F4N3O3S and molecular weight 431.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
Also Known As: methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate, (S)-methyl 3,3,3-trifluoro-2-(3-fluorobenzamido)-2-((4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)amino)propanoate, methyl 3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
| Molecular Formula | C18H17F4N3O3S |
|---|---|
| Molecular Weight | 431.09 g/mol |
| LogP | 3.4345 |
| Topological Polar Surface Area | 80.32 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 431.09268 |
| Heavy Atoms | 29 |
| Complexity | 907.8154 |
Chemical Identifiers
| CAS Number | 489419-34-3 |
|---|---|
| SMILES | COC(=O)C(C(F)(F)F)(NC1=NC2=C(S1)CCCC2)NC(=O)C3=CC(=CC=C3)F |
Product Overview
methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate (CAS 489419-34-3), with molecular formula C18H17F4N3O3S and molecular weight 431.09 g/mol. IUPAC: methyl 3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
Chemical Property Profile of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate
Property Insights of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate
The XLogP value of 3.4345 indicates that methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.32 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate. Following Lipinski's Rule of Five, methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate?
The CAS number of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate is 489419-34-3.
What is the molecular formula of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate?
The molecular formula of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate is C18H17F4N3O3S.
What is the molecular weight of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate?
The molecular weight of methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate is 431.09 g/mol.
Where can I buy methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate?
You can request a quote for methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3,3,3-trifluoro-N-[(3-fluorophenyl)carbonyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.