![3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid structure](/static/products/874/874374-29-5.png)
3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
TL;DR: 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS 874374-29-5) is a chemical compound with molecular formula C16H17N5O8S and molecular weight 439.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(acetyloxymethyl)-7-[2-(4-nitropyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(acetoxymethyl)-7-(2-(4-nitro-1H-pyrazol-1-yl)propanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(acetyloxymethyl)-7-[2-(4-nitropyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(acetyloxymethyl)-7-[2-(4-nitropyrazolyl)propanoylamino]-6-oxo-2H,7H,7aH-aze tidino[2,1-b]1,3-thiazine-4-carboxylic acid, 3-[(ACETYLOXY)METHYL]-7-[2-(4-NITRO-1H-PYRAZOL-1-YL)PROPANAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
| Molecular Formula | C16H17N5O8S |
|---|---|
| Molecular Weight | 439.08 g/mol |
| LogP | -0.346 |
| Topological Polar Surface Area | 173.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 439.07977 |
| Heavy Atoms | 30 |
| Complexity | 972.5916 |
Chemical Identifiers
| CAS Number | 874374-29-5 |
|---|---|
| SMILES | CC(C(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O)N3C=C(C=N3)[N+](=O)[O-] |
Product Overview
3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS 874374-29-5), with molecular formula C16H17N5O8S and molecular weight 439.08 g/mol. IUPAC: 3-(acetyloxymethyl)-7-[2-(4-nitropyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Property Insights of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
The XLogP value of -0.346 indicates that 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-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 173.97 Ų indicates high polarity, suggesting 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-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-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has 2 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-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The CAS number of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is 874374-29-5.
What is the molecular formula of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The molecular formula of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C16H17N5O8S.
What is the molecular weight of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The molecular weight of 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is 439.08 g/mol.
Where can I buy 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
You can request a quote for 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-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-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[(acetyloxy)methyl]-7-{[2-(4-nitro-1H-pyrazol-1-yl)propanoyl]amino}-8-oxo-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.