![2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid structure](/static/products/1024/1024713-92-5.webp)
2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid
TL;DR: 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid (CAS 1024713-92-5) is a chemical compound with molecular formula C23H22N2O5S2 and molecular weight 470.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
Also Known As: 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid, 2-[9-(4-Methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid, 2-((4aR,5R,5aR,8aR,9S)-2,6,8-trioxo-10-(p-tolyl)-2,3,4a,5,5a,6,8a,9,9a,10-decahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(8H)-yl)propanoic acid, 2-[10-(4-methylphenyl)-2,6,8-trioxo-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]propanoic acid, 2-[3-(4-methylphenyl)-6,13,15-trioxo-5,9-dithia-7,14-diazapentacyclo[9.5.1.0<2 ,10>.0<4,8>.0<12,16>]heptadec-4(8)-en-14-yl]propanoic acid
| Molecular Formula | C23H22N2O5S2 |
|---|---|
| Molecular Weight | 470.10 g/mol |
| LogP | 2.69122 |
| Topological Polar Surface Area | 107.54 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 470.09702 |
| Heavy Atoms | 32 |
| Complexity | 1217.7202 |
Chemical Identifiers
| CAS Number | 1024713-92-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2C3C4CC(C3SC5=C2SC(=O)N5)C6C4C(=O)N(C6=O)C(C)C(=O)O |
Product Overview
2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid (CAS 1024713-92-5), with molecular formula C23H22N2O5S2 and molecular weight 470.10 g/mol. IUPAC: 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.
Chemical Property Profile of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid
Property Insights of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid
The XLogP value of 2.69122 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid. The TPSA of 107.54 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid. Following Lipinski's Rule of Five, 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid has 2 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 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid?
The CAS number of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid is 1024713-92-5.
What is the molecular formula of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid?
The molecular formula of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid is C23H22N2O5S2.
What is the molecular weight of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid?
The molecular weight of 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid is 470.10 g/mol.
Where can I buy 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid?
You can request a quote for 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-en-14-yl]propanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.