N-Desmethyl L-Ergothioneine Methyl Ester
TL;DR: N-Desmethyl L-Ergothioneine Methyl Ester (CAS 162138-71-8) is a chemical compound with molecular formula C9H15N3O2S and molecular weight 229.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S)-2-(dimethylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoate
Also Known As: N-Desmethyl L-Ergothioneine Methyl Ester, N,N-Dimethyl-2-mercapto-L-histidine methyl est er, N,N-Dimethyl-2-mercapto-L-histidine Methyl Ester, methyl (2S)-2-(dimethylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoate, Methyl (S)-2-(dimethylamino)-3-(2-mercapto-1H-imidazol-5-yl)propanoate
| Molecular Formula | C9H15N3O2S |
|---|---|
| Molecular Weight | 229.09 g/mol |
| LogP | 0.71799 |
| Topological Polar Surface Area | 61.12 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 229.0885 |
| Heavy Atoms | 15 |
| Complexity | 382.70923 |
Chemical Identifiers
| CAS Number | 162138-71-8 |
|---|---|
| SMILES | CN(C)[C@@H](CC1=CNC(=S)N1)C(=O)OC |
Product Overview
N-Desmethyl L-Ergothioneine Methyl Ester (CAS 162138-71-8), with molecular formula C9H15N3O2S and molecular weight 229.09 g/mol. IUPAC: methyl (2S)-2-(dimethylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoate.
Chemical Property Profile of N-Desmethyl L-Ergothioneine Methyl Ester
Property Insights of N-Desmethyl L-Ergothioneine Methyl Ester
The XLogP value of 0.71799 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Desmethyl L-Ergothioneine Methyl Ester. The TPSA of 61.12 Ų falls within the moderate polarity range, balancing permeability and solubility for N-Desmethyl L-Ergothioneine Methyl Ester. Following Lipinski's Rule of Five, N-Desmethyl L-Ergothioneine Methyl Ester has 2 hydrogen bond donor(s) and 4 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 N-Desmethyl L-Ergothioneine Methyl Ester?
The CAS number of N-Desmethyl L-Ergothioneine Methyl Ester is 162138-71-8.
What is the molecular formula of N-Desmethyl L-Ergothioneine Methyl Ester?
The molecular formula of N-Desmethyl L-Ergothioneine Methyl Ester is C9H15N3O2S.
What is the molecular weight of N-Desmethyl L-Ergothioneine Methyl Ester?
The molecular weight of N-Desmethyl L-Ergothioneine Methyl Ester is 229.09 g/mol.
Where can I buy N-Desmethyl L-Ergothioneine Methyl Ester?
You can request a quote for N-Desmethyl L-Ergothioneine Methyl Ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Desmethyl L-Ergothioneine Methyl Ester?
Yes, KEHONG BIO provides custom synthesis services for N-Desmethyl L-Ergothioneine Methyl Ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.