3-((2-(4-Pyridyl)ethyl)thio)-DL-valine
TL;DR: 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine (CAS 39555-40-3) is a chemical compound with molecular formula C12H18N2O2S and molecular weight 254.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-3-methyl-3-(2-pyridin-4-ylethylsulfanyl)butanoic acid
Also Known As: 4-PEP, 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine, EINECS 254-504-2, H-DL-Pen(4-pyridylethyl)-OH, S-beta-(4-Pyridylethyl)-DL-penicillamine
| Molecular Formula | C12H18N2O2S |
|---|---|
| Molecular Weight | 254.11 g/mol |
| LogP | -1.2 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 254.1089 |
| Heavy Atoms | 17 |
| Complexity | 253.0 |
Chemical Identifiers
| CAS Number | 39555-40-3 |
|---|---|
| SMILES | CC(C)(C(C(=O)O)N)SCCC1=CC=NC=C1 |
| InChIKey | FTTQQYAWBJGECY-UHFFFAOYSA-N |
Product Overview
3-((2-(4-Pyridyl)ethyl)thio)-DL-valine (CAS 39555-40-3), with molecular formula C12H18N2O2S and molecular weight 254.11 g/mol. IUPAC: 2-amino-3-methyl-3-(2-pyridin-4-ylethylsulfanyl)butanoic acid.
Chemical Property Profile of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine
Property Insights of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine
The XLogP value of -1.2 indicates that 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine. Following Lipinski's Rule of Five, 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine has 2 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-((2-(4-Pyridyl)ethyl)thio)-DL-valine?
The CAS number of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine is 39555-40-3.
What is the molecular formula of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine?
The molecular formula of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine is C12H18N2O2S.
What is the molecular weight of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine?
The molecular weight of 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine is 254.11 g/mol.
Where can I buy 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine?
You can request a quote for 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine?
Yes, KEHONG BIO provides custom synthesis services for 3-((2-(4-Pyridyl)ethyl)thio)-DL-valine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.