beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester
TL;DR: beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester (CAS 82560-28-9) is a chemical compound with molecular formula C22H32N2O7S and molecular weight 468.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(3-ethoxy-3-oxopropyl)amino]propanoate
Also Known As: beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester, 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N-[N,N-bis(ethoxycarbonylethyl)aminosulfenyl]-N-methylcarbamate, ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(3-ethoxy-3-oxopropyl)amino]propanoate, RefChem:1079586
| Molecular Formula | C22H32N2O7S |
|---|---|
| Molecular Weight | 468.19 g/mol |
| LogP | 3.6023 |
| Topological Polar Surface Area | 94.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 468.19302 |
| Heavy Atoms | 32 |
| Complexity | 793.4691 |
Chemical Identifiers
| CAS Number | 82560-28-9 |
|---|---|
| SMILES | CCOC(=O)CCN(CCC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C |
Product Overview
beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester (CAS 82560-28-9), with molecular formula C22H32N2O7S and molecular weight 468.19 g/mol. IUPAC: ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(3-ethoxy-3-oxopropyl)amino]propanoate.
Chemical Property Profile of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester
Property Insights of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester
The XLogP value of 3.6023 indicates that beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.61 Ų falls within the moderate polarity range, balancing permeability and solubility for beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester. Following Lipinski's Rule of Five, beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester has 0 hydrogen bond donor(s) and 9 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 beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester?
The CAS number of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester is 82560-28-9.
What is the molecular formula of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester?
The molecular formula of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester is C22H32N2O7S.
What is the molecular weight of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester?
The molecular weight of beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester is 468.19 g/mol.
Where can I buy beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester?
You can request a quote for beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(3-ethoxy-3-oxopropyl)-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.