HOCH2CH2 isostere
TL;DR: HOCH2CH2 isostere (CAS 169273-51-2) is a chemical compound with molecular formula C27H41N3O6S3 and molecular weight 599.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S)-1,1-dioxothiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
Also Known As: HOCH2CH2 isostere, ThienopyridCON thienyl urethane deriv., 5-hydroxy-2,2-dimethyl-7-phenyl-3-heptanone, [(3S)-1,1-dioxothiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate, 5-(3(R)-(((1,1-Dioxotetrahydrothienyl-3(S)-oxy)carbonyl)amino)-4-(phenylthio)-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide
| Molecular Formula | C27H41N3O6S3 |
|---|---|
| Molecular Weight | 599.22 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 184.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 599.21576 |
| Heavy Atoms | 39 |
| Complexity | 947.0 |
Chemical Identifiers
| CAS Number | 169273-51-2 |
|---|---|
| SMILES | CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1C[C@H]([C@H](CSC3=CC=CC=C3)NC(=O)O[C@H]4CCS(=O)(=O)C4)O |
| InChIKey | DMVZKUWZKVVEEN-YNFNHKPXSA-N |
Product Overview
HOCH2CH2 isostere (CAS 169273-51-2), with molecular formula C27H41N3O6S3 and molecular weight 599.22 g/mol. IUPAC: [(3S)-1,1-dioxothiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate.
Chemical Property Profile of HOCH2CH2 isostere
Property Insights of HOCH2CH2 isostere
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for HOCH2CH2 isostere. The TPSA of 184.0 Ų indicates high polarity, suggesting HOCH2CH2 isostere may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, HOCH2CH2 isostere has 3 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of HOCH2CH2 isostere?
The CAS number of HOCH2CH2 isostere is 169273-51-2.
What is the molecular formula of HOCH2CH2 isostere?
The molecular formula of HOCH2CH2 isostere is C27H41N3O6S3.
What is the molecular weight of HOCH2CH2 isostere?
The molecular weight of HOCH2CH2 isostere is 599.22 g/mol.
Where can I buy HOCH2CH2 isostere?
You can request a quote for HOCH2CH2 isostere directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for HOCH2CH2 isostere?
Yes, KEHONG BIO provides custom synthesis services for HOCH2CH2 isostere and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.