![(2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid structure](/static/products/958/958984-58-2.png)
(2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid
TL;DR: (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid (CAS 958984-58-2) is a chemical compound with molecular formula C21H22N4O4 and molecular weight 394.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenylacetic acid
Also Known As: EiM07-17597, (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid, (2S)-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenylacetic acid, (S)-[6-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-hexanoylamino]-phenyl-acetic acid, (S)-2-(6-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)hexanamido)-2-phenylacetic acid
| Molecular Formula | C21H22N4O4 |
|---|---|
| Molecular Weight | 394.16 g/mol |
| LogP | 2.294 |
| Topological Polar Surface Area | 114.18 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 394.1641 |
| Heavy Atoms | 29 |
| Complexity | 1049.2354 |
Chemical Identifiers
| CAS Number | 958984-58-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)[C@@H](C(=O)O)NC(=O)CCCCCN2C(=O)C3=CC=CC=C3N=N2 |
Product Overview
(2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid (CAS 958984-58-2), with molecular formula C21H22N4O4 and molecular weight 394.16 g/mol. IUPAC: (2S)-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenylacetic acid.
Chemical Property Profile of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid
Property Insights of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid
The XLogP value of 2.294 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid. The TPSA of 114.18 Ų falls within the moderate polarity range, balancing permeability and solubility for (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid. Following Lipinski's Rule of Five, (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid has 2 hydrogen bond donor(s) and 5 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 (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid?
The CAS number of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid is 958984-58-2.
What is the molecular formula of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid?
The molecular formula of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid is C21H22N4O4.
What is the molecular weight of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid?
The molecular weight of (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid is 394.16 g/mol.
Where can I buy (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid?
You can request a quote for (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid?
Yes, KEHONG BIO provides custom synthesis services for (2S)-{[6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanoyl]amino}(phenyl)ethanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.