![3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid structure](/static/products/5082/50823-40-0.webp)
3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
TL;DR: 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS 50823-40-0) is a chemical compound with molecular formula C17H18N4O6S and molecular weight 406.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(Acetyloxy)methyl]-8-oxo-7-{[N-(pyridin-4-yl)glycyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Molecular Formula | C17H18N4O6S |
|---|---|
| Molecular Weight | 406.09 g/mol |
| LogP | -1.7 |
| Topological Polar Surface Area | 163.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 406.0947 |
| Heavy Atoms | 28 |
| Complexity | 706.0 |
Chemical Identifiers
| CAS Number | 50823-40-0 |
|---|---|
| SMILES | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CNC3=CC=NC=C3)SC1)C(=O)O |
| InChIKey | KEGDXUASJIDFIU-UHFFFAOYSA-N |
Product Overview
3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS 50823-40-0), with molecular formula C17H18N4O6S and molecular weight 406.09 g/mol. IUPAC: 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Property Insights of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
The XLogP value of -1.7 indicates that 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 163.0 Ų indicates high polarity, suggesting 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has 3 hydrogen bond donor(s) and 9 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-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The CAS number of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is 50823-40-0.
What is the molecular formula of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The molecular formula of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C17H18N4O6S.
What is the molecular weight of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The molecular weight of 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is 406.09 g/mol.
Where can I buy 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
You can request a quote for 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.