(1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid
TL;DR: (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid (CAS 144574-07-2) is a chemical compound with molecular formula C15H21N3O4 and molecular weight 307.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-[methanimidoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
Also Known As: (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid, Azeto(2,1-a)isoindole-4-carboxylic acid, 1,2,5,6,7,8,8a,8b-octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxo-, (1S,5S,8aS,8bR)-, (1S)-1beta-[(R)-1-Hydroxyethyl]-2-oxo-5beta-[methyl(iminomethyl)amino]-1,2,5,6,7,8,8abeta,8bbeta-octahydroazeto[2,1-a]isoindole-4-carboxylic acid, (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-(N-methylimidamido)-2-oxo-1H,2H,5H,6H,7H,8H,8aH,8bH-azeto[2,1-a]isoindole-4-carboxylic acid, (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-[methanimidoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
| Molecular Formula | C15H21N3O4 |
|---|---|
| Molecular Weight | 307.15 g/mol |
| LogP | 0.25407 |
| Topological Polar Surface Area | 104.93 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 307.1532 |
| Heavy Atoms | 22 |
| Complexity | 571.1349 |
Chemical Identifiers
| CAS Number | 144574-07-2 |
|---|---|
| SMILES | C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)O)N(C)C=N)O |
Product Overview
(1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid (CAS 144574-07-2), with molecular formula C15H21N3O4 and molecular weight 307.15 g/mol. IUPAC: (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-[methanimidoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
Chemical Property Profile of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid
Property Insights of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid
The XLogP value of 0.25407 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid. The TPSA of 104.93 Ų falls within the moderate polarity range, balancing permeability and solubility for (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid. Following Lipinski's Rule of Five, (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid has 3 hydrogen bond donor(s) and 4 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 (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid?
The CAS number of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid is 144574-07-2.
What is the molecular formula of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid?
The molecular formula of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid is C15H21N3O4.
What is the molecular weight of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid?
The molecular weight of (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid is 307.15 g/mol.
Where can I buy (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid?
You can request a quote for (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-Octahydro-1-((1R)-1-hydroxyethyl)-5-((iminomethyl)methylamino)-2-oxoazeto(2,1-a)isoindole-4-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.