Ambamustine
TL;DR: Ambamustine (CAS 85754-59-2) is a chemical compound with molecular formula C29H39Cl2FN4O4S and molecular weight 628.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
Also Known As: Ambamustine, ambamustina, Ambamustine [INN], ambamustinum, ptt119
| Molecular Formula | C29H39Cl2FN4O4S |
|---|---|
| Molecular Weight | 628.21 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 19 |
| Exact Mass | 628.2053 |
| Heavy Atoms | 41 |
| Complexity | 788.0 |
Chemical Identifiers
| CAS Number | 85754-59-2 |
|---|---|
| SMILES | CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N |
| InChIKey | XPGDODOEEWLHOI-GSDHBNRESA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ambamustine (CAS 85754-59-2), with molecular formula C29H39Cl2FN4O4S and molecular weight 628.21 g/mol. IUPAC: ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate.
Chemical Property Profile of Ambamustine
Property Insights of Ambamustine
The XLogP value of 4.7 indicates that Ambamustine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ambamustine. Following Lipinski's Rule of Five, Ambamustine has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ambamustine?
The CAS number of Ambamustine is 85754-59-2.
What is the molecular formula of Ambamustine?
The molecular formula of Ambamustine is C29H39Cl2FN4O4S.
What is the molecular weight of Ambamustine?
The molecular weight of Ambamustine is 628.21 g/mol.
Where can I buy Ambamustine?
You can request a quote for Ambamustine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ambamustine?
Yes, KEHONG BIO provides custom synthesis services for Ambamustine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.