HOCH2CH2 isostere
TL;DR: HOCH2CH2 isostere (CAS 174002-94-9) is a chemical compound with molecular formula C30H47N3O4S2 and molecular weight 577.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,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-phenylbutan-2-yl]carbamate
Also Known As: HOCH2CH2 isostere, ThienopyridCON thienyl urethane deriv., Thienopyridine thienyl urethane deriv. 12, 5-(3(R)-(((2(S)-cis-Isopropyl-tetrahydrothienyl-3(S)-oxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide, (3aR,6S,7aS)-N-tert-Butyl-5-{(2R,3S)-2-hydroxy-3-[(hydroxy{[(2S,3S)-2-(propan-2-yl)thiolan-3-yl]oxy}methylidene)amino]-4-phenylbutyl}octahydrothieno[3,2-c]pyridine-6-carboximidic acid
| Molecular Formula | C30H47N3O4S2 |
|---|---|
| Molecular Weight | 577.30 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Exact Mass | 577.3008 |
| Heavy Atoms | 39 |
| Complexity | 817.0 |
Chemical Identifiers
| CAS Number | 174002-94-9 |
|---|---|
| SMILES | CC(C)[C@H]1[C@H](CCS1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCS[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
| InChIKey | QLFYYBGXVAYDRB-QWZPYLIWSA-N |
Product Overview
HOCH2CH2 isostere (CAS 174002-94-9), with molecular formula C30H47N3O4S2 and molecular weight 577.30 g/mol. IUPAC: [(2S,3S)-2-propan-2-ylthiolan-3-yl] N-[(2S,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-phenylbutan-2-yl]carbamate.
Chemical Property Profile of HOCH2CH2 isostere
Property Insights of HOCH2CH2 isostere
The XLogP value of 5.2 indicates that HOCH2CH2 isostere is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 142.0 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 7 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 174002-94-9.
What is the molecular formula of HOCH2CH2 isostere?
The molecular formula of HOCH2CH2 isostere is C30H47N3O4S2.
What is the molecular weight of HOCH2CH2 isostere?
The molecular weight of HOCH2CH2 isostere is 577.30 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.