![{[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid structure](/static/products/5219/5219-72-7.webp)
{[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid
TL;DR: {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid (CAS 5219-72-7) is a chemical compound with molecular formula C13H13N3O3 and molecular weight 259.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
Also Known As: BIM-0014127.P001, {[3-(benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid, AH-262/36336009, 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid, N-[3-(Benzylamino)-2-cyano-3-oxo-1-propen-1-yl]glycine
| Molecular Formula | C13H13N3O3 |
|---|---|
| Molecular Weight | 259.10 g/mol |
| LogP | 0.38448 |
| Topological Polar Surface Area | 102.22 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 259.0957 |
| Heavy Atoms | 19 |
| Complexity | 517.685 |
Chemical Identifiers
| CAS Number | 5219-72-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC(=O)/C(=C/NCC(=O)O)/C#N |
Product Overview
{[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid (CAS 5219-72-7), with molecular formula C13H13N3O3 and molecular weight 259.10 g/mol. IUPAC: 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid.
Chemical Property Profile of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid
Property Insights of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid
The XLogP value of 0.38448 suggests moderate lipophilicity, balancing water solubility and membrane permeability for {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid. The TPSA of 102.22 Ų falls within the moderate polarity range, balancing permeability and solubility for {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid. Following Lipinski's Rule of Five, {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid has 3 hydrogen bond donor(s) and 4 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-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid?
The CAS number of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid is 5219-72-7.
What is the molecular formula of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid?
The molecular formula of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid is C13H13N3O3.
What is the molecular weight of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid?
The molecular weight of {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid is 259.10 g/mol.
Where can I buy {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid?
You can request a quote for {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid?
Yes, KEHONG BIO provides custom synthesis services for {[3-(Benzylamino)-2-cyano-3-oxo-1-propenyl]amino}acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.