Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate
TL;DR: Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate (CAS 54986-71-9) is a chemical compound with molecular formula C10H16F3NO3 and molecular weight 255.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
Also Known As: Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate, Sec-butyl 3-[methyl(trifluoroacetyl)amino]propanoate, Butan-2-yl N-methyl-N-(trifluoroacetyl)-beta-alaninate, butan-2-yl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate, .beta.-Alanine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
| Molecular Formula | C10H16F3NO3 |
|---|---|
| Molecular Weight | 255.11 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 46.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 255.10823 |
| Heavy Atoms | 17 |
| Complexity | 278.0 |
Chemical Identifiers
| CAS Number | 54986-71-9 |
|---|---|
| SMILES | CCC(C)OC(=O)CCN(C)C(=O)C(F)(F)F |
| InChIKey | MECGQVNRUPNHJT-UHFFFAOYSA-N |
Product Overview
Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate (CAS 54986-71-9), with molecular formula C10H16F3NO3 and molecular weight 255.11 g/mol. IUPAC: butan-2-yl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
Chemical Property Profile of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate
Property Insights of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate. With a topological polar surface area (TPSA) of 46.6 Ų, Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate has 0 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 Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate?
The CAS number of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate is 54986-71-9.
What is the molecular formula of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate?
The molecular formula of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate is C10H16F3NO3.
What is the molecular weight of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate?
The molecular weight of Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate is 255.11 g/mol.
Where can I buy Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate?
You can request a quote for Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate?
Yes, KEHONG BIO provides custom synthesis services for Sec-Butyl N-Methyl-N-(Trifluoroacetyl)-beta-Alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.