3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester
TL;DR: 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester (CAS 21957-66-4) is a chemical compound with molecular formula C13H19NO4S and molecular weight 285.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
Also Known As: methyl N-[(4-methylphenyl)sulfonyl]valinate, BAS 00342574, 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester, methyl 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate, methyl 3-methyl-2-(p-tolylsulfonylamino)butanoate
| Molecular Formula | C13H19NO4S |
|---|---|
| Molecular Weight | 285.10 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 80.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 285.1035 |
| Heavy Atoms | 19 |
| Complexity | 391.0 |
Chemical Identifiers
| CAS Number | 21957-66-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)OC |
| InChIKey | BHWRUJAUYLKEGG-UHFFFAOYSA-N |
Product Overview
3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester (CAS 21957-66-4), with molecular formula C13H19NO4S and molecular weight 285.10 g/mol. IUPAC: methyl 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
Chemical Property Profile of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester
Property Insights of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester. The TPSA of 80.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester. Following Lipinski's Rule of Five, 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester has 1 hydrogen bond donor(s) and 5 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 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester?
The CAS number of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester is 21957-66-4.
What is the molecular formula of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester?
The molecular formula of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester is C13H19NO4S.
What is the molecular weight of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester?
The molecular weight of 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester is 285.10 g/mol.
Where can I buy 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester?
You can request a quote for 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2-(toluene-4-sulfonylamino)-butyric acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.