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Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate
TL;DR: Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate (CAS 13331-69-6) is a chemical compound with molecular formula C20H29Cl2N3O4 and molecular weight 445.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(2-acetamidopropanoylamino)-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Also Known As: L-Phenylalanine, ethyl ester, Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate, ethyl 2-(2-acetamidopropanoylamino)-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
| Molecular Formula | C20H29Cl2N3O4 |
|---|---|
| Molecular Weight | 445.15 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 87.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 13 |
| Exact Mass | 445.1535 |
| Heavy Atoms | 29 |
| Complexity | 522.0 |
Chemical Identifiers
| CAS Number | 13331-69-6 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C(C)NC(=O)C |
| InChIKey | MRUQREKKEWZUFF-UHFFFAOYSA-N |
Product Overview
Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate (CAS 13331-69-6), with molecular formula C20H29Cl2N3O4 and molecular weight 445.15 g/mol. IUPAC: ethyl 2-(2-acetamidopropanoylamino)-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.
Chemical Property Profile of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate
Property Insights of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate. The TPSA of 87.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate. Following Lipinski's Rule of Five, Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate 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 Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate?
The CAS number of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate is 13331-69-6.
What is the molecular formula of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate?
The molecular formula of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate is C20H29Cl2N3O4.
What is the molecular weight of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate?
The molecular weight of Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate is 445.15 g/mol.
Where can I buy Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate?
You can request a quote for Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl N-acetylalanyl-4-[bis(2-chloroethyl)amino]phenylalaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.