Yersiniabactin
TL;DR: Yersiniabactin (CAS 152166-40-0) is a chemical compound with molecular formula C21H27N3O4S3 and molecular weight 481.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
Also Known As: Yersiniabactin, (4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid, (4S)-2-((1S)-1-hydroxy-1-((4R)-2-((4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazolidin-4-yl)-2-methylpropan-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid, (4S)-2-((1S)-1-Hydroxy-1-((4R)-2-((R)-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl)thiazolidin-4-yl)-2-methylpropan-2-yl)-4-methyl-4,5-dihydrothiazole-4-carboxylic acid, (4S)-2-((2S)-2-hydroxy-1,1-dimethyl-2-((4R)-2-((2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)thiazolidin-4-yl)thiazolidin-4-yl)ethyl)-4-methyl-5H-thiazole-4-carboxylic acid
| Molecular Formula | C21H27N3O4S3 |
|---|---|
| Molecular Weight | 481.12 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 190.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 481.11636 |
| Heavy Atoms | 31 |
| Complexity | 777.0 |
Chemical Identifiers
| CAS Number | 152166-40-0 |
|---|---|
| SMILES | C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O |
| InChIKey | JHYVWAMMAMCUIR-VQNLDRKJSA-N |
Product Overview
Yersiniabactin (CAS 152166-40-0), with molecular formula C21H27N3O4S3 and molecular weight 481.12 g/mol. IUPAC: (4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
Chemical Property Profile of Yersiniabactin
Property Insights of Yersiniabactin
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Yersiniabactin. The TPSA of 190.0 Ų indicates high polarity, suggesting Yersiniabactin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Yersiniabactin has 4 hydrogen bond donor(s) and 10 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 Yersiniabactin?
The CAS number of Yersiniabactin is 152166-40-0.
What is the molecular formula of Yersiniabactin?
The molecular formula of Yersiniabactin is C21H27N3O4S3.
What is the molecular weight of Yersiniabactin?
The molecular weight of Yersiniabactin is 481.12 g/mol.
Where can I buy Yersiniabactin?
You can request a quote for Yersiniabactin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Yersiniabactin?
Yes, KEHONG BIO provides custom synthesis services for Yersiniabactin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.