(2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester
TL;DR: (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester (CAS 445473-33-6) is a chemical compound with molecular formula C13H16N2O5S and molecular weight 312.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(2-ethylsulfanyl-4-nitrobenzoyl)amino]acetate
Also Known As: ethyl N-{[2-(ethylsulfanyl)-4-nitrophenyl]carbonyl}glycinate, ethyl 2-[(2-ethylsulfanyl-4-nitrobenzoyl)amino]acetate, A2781/0117655, Ethyl ([2-(ethylsulfanyl)-4-nitrobenzoyl]amino)acetate #, ethyl 2-[(2-ethylthio-4-nitrophenyl)carbonylamino]acetate
| Molecular Formula | C13H16N2O5S |
|---|---|
| Molecular Weight | 312.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 127.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 312.078 |
| Heavy Atoms | 21 |
| Complexity | 385.0 |
Chemical Identifiers
| CAS Number | 445473-33-6 |
|---|---|
| SMILES | CCOC(=O)CNC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])SCC |
| InChIKey | KZJQSYDAOCRLDH-UHFFFAOYSA-N |
Product Overview
(2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester (CAS 445473-33-6), with molecular formula C13H16N2O5S and molecular weight 312.08 g/mol. IUPAC: ethyl 2-[(2-ethylsulfanyl-4-nitrobenzoyl)amino]acetate.
Chemical Property Profile of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester
Property Insights of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester. Following Lipinski's Rule of Five, (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester has 1 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 (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester?
The CAS number of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester is 445473-33-6.
What is the molecular formula of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester?
The molecular formula of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester is C13H16N2O5S.
What is the molecular weight of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester?
The molecular weight of (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester is 312.08 g/mol.
Where can I buy (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester?
You can request a quote for (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for (2-Ethylsulfanyl-4-nitro-benzoylamino)-acetic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.