![(2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid structure](/static/products/958/958965-45-2.png)
(2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid
TL;DR: (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid (CAS 958965-45-2) is a chemical compound with molecular formula C18H16N4O4 and molecular weight 352.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-2-phenylacetic acid
Also Known As: (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid, (2S)-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-2-phenylacetic acid, (S)-2-(3-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)propanamido)-2-phenylacetic acid
| Molecular Formula | C18H16N4O4 |
|---|---|
| Molecular Weight | 352.12 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 352.11716 |
| Heavy Atoms | 26 |
| Complexity | 574.0 |
Chemical Identifiers
| CAS Number | 958965-45-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)[C@@H](C(=O)O)NC(=O)CCN2C(=O)C3=CC=CC=C3N=N2 |
| InChIKey | YOONVHBWQSOYIE-INIZCTEOSA-N |
Product Overview
(2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid (CAS 958965-45-2), with molecular formula C18H16N4O4 and molecular weight 352.12 g/mol. IUPAC: (2S)-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-2-phenylacetic acid.
Chemical Property Profile of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid
Property Insights of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid. Following Lipinski's Rule of Five, (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid 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 (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid?
The CAS number of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid is 958965-45-2.
What is the molecular formula of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid?
The molecular formula of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid is C18H16N4O4.
What is the molecular weight of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid?
The molecular weight of (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid is 352.12 g/mol.
Where can I buy (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid?
You can request a quote for (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]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)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid?
Yes, KEHONG BIO provides custom synthesis services for (2S)-{[3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoyl]amino}(phenyl)ethanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.