acs.jmedchem.1c00409_ST.801
TL;DR: acs.jmedchem.1c00409_ST.801 (CAS 178603-79-7) is a chemical compound with molecular formula C24H33ClN4O8 and molecular weight 540.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
Also Known As: Caspase-1 Inhibitor II, Caspase 1 Inhibitor II, YVAD-CMK, YVAD-chloromethylketone, Caspase I inhibitor II
| Molecular Formula | C24H33ClN4O8 |
|---|---|
| Molecular Weight | 540.20 g/mol |
| LogP | -0.1477 |
| Topological Polar Surface Area | 191.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 14 |
| Exact Mass | 540.19867 |
| Heavy Atoms | 37 |
| Complexity | 998.9681 |
Chemical Identifiers
| CAS Number | 178603-79-7 |
|---|---|
| SMILES | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C |
Product Overview
acs.jmedchem.1c00409_ST.801 (CAS 178603-79-7), with molecular formula C24H33ClN4O8 and molecular weight 540.20 g/mol. IUPAC: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid.
Chemical Property Profile of acs.jmedchem.1c00409_ST.801
Property Insights of acs.jmedchem.1c00409_ST.801
The XLogP value of -0.1477 indicates that acs.jmedchem.1c00409_ST.801 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 191.0 Ų indicates high polarity, suggesting acs.jmedchem.1c00409_ST.801 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, acs.jmedchem.1c00409_ST.801 has 6 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of acs.jmedchem.1c00409_ST.801?
The CAS number of acs.jmedchem.1c00409_ST.801 is 178603-79-7.
What is the molecular formula of acs.jmedchem.1c00409_ST.801?
The molecular formula of acs.jmedchem.1c00409_ST.801 is C24H33ClN4O8.
What is the molecular weight of acs.jmedchem.1c00409_ST.801?
The molecular weight of acs.jmedchem.1c00409_ST.801 is 540.20 g/mol.
Where can I buy acs.jmedchem.1c00409_ST.801?
You can request a quote for acs.jmedchem.1c00409_ST.801 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for acs.jmedchem.1c00409_ST.801?
Yes, KEHONG BIO provides custom synthesis services for acs.jmedchem.1c00409_ST.801 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.