4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- (CAS 60947-86-6) is a chemical compound with molecular formula C22H28N2O7S and molecular weight 464.16 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-propan-2-yloxyphenyl)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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-, (2S,5R,6R)-6-[(3-Carboxy-1-hydroxy-4-{4-[(propan-2-yl)oxy]phenyl}butylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-[[4-hydroxy-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(3-Carboxy-1-hydroxy-4-{4-[(propan-2-yl)oxy]phenyl}butylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, RefChem:296520
| Molecular Formula | C22H28N2O7S |
|---|---|
| Molecular Weight | 464.16 g/mol |
| LogP | 1.7389 |
| Topological Polar Surface Area | 133.24 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 464.1617 |
| Heavy Atoms | 32 |
| Complexity | 915.3593 |
Chemical Identifiers
| CAS Number | 60947-86-6 |
|---|---|
| SMILES | CC(C)OC1=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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- (CAS 60947-86-6), with molecular formula C22H28N2O7S and molecular weight 464.16 g/mol. IUPAC: (2S,5R,6R)-6-[[3-carboxy-4-(4-propan-2-yloxyphenyl)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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))-
The XLogP value of 1.7389 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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- is 60947-86-6.
What is the molecular formula of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- is C22H28N2O7S.
What is the molecular weight of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-1-oxobutyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta))- is 464.16 g/mol.
Where can I buy 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-carboxy-4-(4-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-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-(1-methylethoxy)phenyl)-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.