4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
TL;DR: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- (CAS 60947-84-4) is a chemical compound with molecular formula C21H26N2O7S and molecular weight 450.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,5R,6R)-6-[[3-carboxy-4-(4-ethoxyphenyl)butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Also Known As: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-, (2S,5R,6R)-6-[[3-[(4-ethoxyphenyl)methyl]-4-hydroxy-4-oxobutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-{[3-Carboxy-4-(4-ethoxyphenyl)-1-hydroxybutylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-{[3-Carboxy-4-(4-ethoxyphenyl)-1-hydroxybutylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, RefChem:296522
| Molecular Formula | C21H26N2O7S |
|---|---|
| Molecular Weight | 450.15 g/mol |
| LogP | 1.3504 |
| Topological Polar Surface Area | 133.24 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 450.14606 |
| Heavy Atoms | 31 |
| Complexity | 886.21936 |
Chemical Identifiers
| CAS Number | 60947-84-4 |
|---|---|
| SMILES | CCOC1=CC=C(C=C1)CC(CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)O |
Product Overview
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- (CAS 60947-84-4), with molecular formula C21H26N2O7S and molecular weight 450.15 g/mol. IUPAC: (2S,5R,6R)-6-[[3-carboxy-4-(4-ethoxyphenyl)butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Chemical Property Profile of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
Property Insights of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
The XLogP value of 1.3504 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-. The TPSA of 133.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-. Following Lipinski's Rule of Five, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- has 3 hydrogen bond donor(s) and 6 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 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-?
The CAS number of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- is 60947-84-4.
What is the molecular formula of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-?
The molecular formula of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- is C21H26N2O7S.
What is the molecular weight of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-?
The molecular weight of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- is 450.15 g/mol.
Where can I buy 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-?
You can request a quote for 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-?
Yes, KEHONG BIO provides custom synthesis services for 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-ethoxyphenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.