4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester
TL;DR: 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester (CAS 5345-06-2) is a chemical compound with molecular formula C32H44N7O20P3S and molecular weight 971.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid
Also Known As: Cpo-coa ester, Succinylbenzoyl-CoA, O-succinylbenzoyl-CoA, 4-(2'-Carboxyphenyl)-4-oxobutyryl-coa ester, Coenzyme A, 4-(2'-carboxyphenyl)-4-oxobutyrate-
| Molecular Formula | C32H44N7O20P3S |
|---|---|
| Molecular Weight | 971.16 g/mol |
| LogP | -4.9 |
| Topological Polar Surface Area | 443.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 25 |
| Rotatable Bonds | 25 |
| Exact Mass | 971.1575 |
| Heavy Atoms | 63 |
| Complexity | 1780.0 |
Chemical Identifiers
| CAS Number | 5345-06-2 |
|---|---|
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O |
| InChIKey | KVAQAPQXOXTRAE-UHFFFAOYSA-N |
Product Overview
4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester (CAS 5345-06-2), with molecular formula C32H44N7O20P3S and molecular weight 971.16 g/mol. IUPAC: 2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid.
Chemical Property Profile of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester
Property Insights of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester
The XLogP value of -4.9 indicates that 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 443.0 Ų indicates high polarity, suggesting 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester has 10 hydrogen bond donor(s) and 25 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester?
The CAS number of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester is 5345-06-2.
What is the molecular formula of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester?
The molecular formula of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester is C32H44N7O20P3S.
What is the molecular weight of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester?
The molecular weight of 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester is 971.16 g/mol.
Where can I buy 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester?
You can request a quote for 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester?
Yes, KEHONG BIO provides custom synthesis services for 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.