Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide
TL;DR: Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide (CAS 21044-08-6) is a chemical compound with molecular formula C13H23NO4S and molecular weight 289.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(octanoylamino)ethylsulfanyl]-3-oxopropanoic acid
Also Known As: Malonicacid,thio-,S-esterwithN- octanamide, 3-[(2-octanamidoethyl)sulfanyl]-3-oxopropanoic acid, 3-[2-(octanoylamino)ethylsulfanyl]-3-oxopropanoic acid, Carboxythioacetic acid 1S-[2-(octanoylamino)ethyl] ester, 3-([2-(Octanoylamino)ethyl]sulfanyl)-3-oxopropanoic acid
| Molecular Formula | C13H23NO4S |
|---|---|
| Molecular Weight | 289.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 12 |
| Exact Mass | 289.13477 |
| Heavy Atoms | 19 |
| Complexity | 294.0 |
Chemical Identifiers
| CAS Number | 21044-08-6 |
|---|---|
| SMILES | CCCCCCCC(=O)NCCSC(=O)CC(=O)O |
| InChIKey | OYARRUNCADYJQA-UHFFFAOYSA-N |
Product Overview
Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide (CAS 21044-08-6), with molecular formula C13H23NO4S and molecular weight 289.13 g/mol. IUPAC: 3-[2-(octanoylamino)ethylsulfanyl]-3-oxopropanoic acid.
Chemical Property Profile of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide
Property Insights of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide. Following Lipinski's Rule of Five, Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide 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 Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide?
The CAS number of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide is 21044-08-6.
What is the molecular formula of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide?
The molecular formula of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide is C13H23NO4S.
What is the molecular weight of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide?
The molecular weight of Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide is 289.13 g/mol.
Where can I buy Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide?
You can request a quote for Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide?
Yes, KEHONG BIO provides custom synthesis services for Malonic acid, thio-, S-ester with N-(2-mercaptoethyl)octanamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.