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Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate
TL;DR: Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate (CAS 702648-54-2) is a chemical compound with molecular formula C21H22N2O6 and molecular weight 398.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[[4-(butanoylamino)benzoyl]amino]benzene-1,3-dicarboxylate
Also Known As: dimethyl 5-(4-butyramidobenzamido)isophthalate, DIMETHYL 5-{[4-(BUTYRYLAMINO)BENZOYL]AMINO}ISOPHTHALATE, dimethyl 5-[[4-(butanoylamino)benzoyl]amino]benzene-1,3-dicarboxylate, dimethyl 5-({[4-(butanoylamino)phenyl]carbonyl}amino)benzene-1,3-dicarboxylate, methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate
| Molecular Formula | C21H22N2O6 |
|---|---|
| Molecular Weight | 398.15 g/mol |
| LogP | 3.2507 |
| Topological Polar Surface Area | 110.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 398.1478 |
| Heavy Atoms | 29 |
| Complexity | 887.0186 |
Chemical Identifiers
| CAS Number | 702648-54-2 |
|---|---|
| SMILES | CCCC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC |
Product Overview
Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate (CAS 702648-54-2), with molecular formula C21H22N2O6 and molecular weight 398.15 g/mol. IUPAC: dimethyl 5-[[4-(butanoylamino)benzoyl]amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate
Property Insights of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate
The XLogP value of 3.2507 indicates that Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate. Following Lipinski's Rule of Five, Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate has 2 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 Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate?
The CAS number of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate is 702648-54-2.
What is the molecular formula of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate?
The molecular formula of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate is C21H22N2O6.
What is the molecular weight of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate?
The molecular weight of Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate is 398.15 g/mol.
Where can I buy Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate?
You can request a quote for Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 5-{[4-(butanoylamino)phenyl]carbonylamino}-3-(methoxycarbonyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.