Benzylpenicillin beta-diethylaminoethyl ester
TL;DR: Benzylpenicillin beta-diethylaminoethyl ester (CAS 3689-73-4) is a chemical compound with molecular formula C22H31N3O4S and molecular weight 433.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Also Known As: Penethamate, Ephicillin, Penethamate [BAN], Penethamate hydroiodide, Diethylaminoethanol-benzylpenicillin
| Molecular Formula | C22H31N3O4S |
|---|---|
| Molecular Weight | 433.20 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 433.20352 |
| Heavy Atoms | 30 |
| Complexity | 646.0 |
Chemical Identifiers
| CAS Number | 3689-73-4 |
|---|---|
| SMILES | CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C |
| InChIKey | AFKRZUUZFWTBCC-WSTZPKSXSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzylpenicillin beta-diethylaminoethyl ester (CAS 3689-73-4), with molecular formula C22H31N3O4S and molecular weight 433.20 g/mol. IUPAC: 2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Chemical Property Profile of Benzylpenicillin beta-diethylaminoethyl ester
Property Insights of Benzylpenicillin beta-diethylaminoethyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzylpenicillin beta-diethylaminoethyl ester. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzylpenicillin beta-diethylaminoethyl ester. Following Lipinski's Rule of Five, Benzylpenicillin beta-diethylaminoethyl ester has 1 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 Benzylpenicillin beta-diethylaminoethyl ester?
The CAS number of Benzylpenicillin beta-diethylaminoethyl ester is 3689-73-4.
What is the molecular formula of Benzylpenicillin beta-diethylaminoethyl ester?
The molecular formula of Benzylpenicillin beta-diethylaminoethyl ester is C22H31N3O4S.
What is the molecular weight of Benzylpenicillin beta-diethylaminoethyl ester?
The molecular weight of Benzylpenicillin beta-diethylaminoethyl ester is 433.20 g/mol.
Where can I buy Benzylpenicillin beta-diethylaminoethyl ester?
You can request a quote for Benzylpenicillin beta-diethylaminoethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzylpenicillin beta-diethylaminoethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzylpenicillin beta-diethylaminoethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.