Temocaprilat
TL;DR: Temocaprilat (CAS 110221-53-9) is a chemical compound with molecular formula C21H24N2O5S2 and molecular weight 448.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[(2S)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
Also Known As: Temocaprilat, KST-1A0556, (2s)-2-{[(2s)-4-(carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid, (2S)-2-[[(2S)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid, (2S)-2-[[(2S)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
| Molecular Formula | C21H24N2O5S2 |
|---|---|
| Molecular Weight | 448.11 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 160.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 448.11267 |
| Heavy Atoms | 30 |
| Complexity | 614.0 |
Chemical Identifiers
| CAS Number | 110221-53-9 |
|---|---|
| SMILES | C1[C@H](SCC(C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3 |
| InChIKey | KZVWEOXAPZXAFB-SPQDMEGHSA-N |
Product Overview
Temocaprilat (CAS 110221-53-9), with molecular formula C21H24N2O5S2 and molecular weight 448.11 g/mol. IUPAC: (2S)-2-[[(2S)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid.
Chemical Property Profile of Temocaprilat
Property Insights of Temocaprilat
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Temocaprilat. The TPSA of 160.0 Ų indicates high polarity, suggesting Temocaprilat may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Temocaprilat has 3 hydrogen bond donor(s) and 8 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 Temocaprilat?
The CAS number of Temocaprilat is 110221-53-9.
What is the molecular formula of Temocaprilat?
The molecular formula of Temocaprilat is C21H24N2O5S2.
What is the molecular weight of Temocaprilat?
The molecular weight of Temocaprilat is 448.11 g/mol.
Where can I buy Temocaprilat?
You can request a quote for Temocaprilat directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Temocaprilat?
Yes, KEHONG BIO provides custom synthesis services for Temocaprilat and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.