Diethyl(acetylamino)(2-nitrobenzyl)propanedioate
TL;DR: Diethyl(acetylamino)(2-nitrobenzyl)propanedioate (CAS 878-55-7) is a chemical compound with molecular formula C16H20N2O7 and molecular weight 352.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioate
Also Known As: NCIOpen2_008453, Diethyl 2-acetamido-2-(2-nitrobenzyl)malonate, diethyl(acetylamino)(2-nitrobenzyl)propanedioate, 1,3-diethyl 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioate, diethyl 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioate
| Molecular Formula | C16H20N2O7 |
|---|---|
| Molecular Weight | 352.13 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 128.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 352.12704 |
| Heavy Atoms | 25 |
| Complexity | 497.0 |
Chemical Identifiers
| CAS Number | 878-55-7 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC=C1[N+](=O)[O-])(C(=O)OCC)NC(=O)C |
| InChIKey | YITKHGMBUGYMPM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl(acetylamino)(2-nitrobenzyl)propanedioate (CAS 878-55-7), with molecular formula C16H20N2O7 and molecular weight 352.13 g/mol. IUPAC: diethyl 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioate.
Chemical Property Profile of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate
Property Insights of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl(acetylamino)(2-nitrobenzyl)propanedioate. The TPSA of 128.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl(acetylamino)(2-nitrobenzyl)propanedioate. Following Lipinski's Rule of Five, Diethyl(acetylamino)(2-nitrobenzyl)propanedioate has 1 hydrogen bond donor(s) and 7 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 Diethyl(acetylamino)(2-nitrobenzyl)propanedioate?
The CAS number of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate is 878-55-7.
What is the molecular formula of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate?
The molecular formula of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate is C16H20N2O7.
What is the molecular weight of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate?
The molecular weight of Diethyl(acetylamino)(2-nitrobenzyl)propanedioate is 352.13 g/mol.
Where can I buy Diethyl(acetylamino)(2-nitrobenzyl)propanedioate?
You can request a quote for Diethyl(acetylamino)(2-nitrobenzyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl(acetylamino)(2-nitrobenzyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl(acetylamino)(2-nitrobenzyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.