N-Acetylisopenicillin
TL;DR: N-Acetylisopenicillin (CAS 84713-89-3) is a chemical compound with molecular formula C16H21N3Na2O7S and molecular weight 445.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;(2S,5R,6R)-6-[(5-acetamido-5-carboxylatopentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Also Known As: N-Acetylisopenicillin, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((5-(acetylamino)-5-carboxy-1-oxopentyl)amino)-3,3-dimethyl-7-oxo-, disodium salt, (2S-(2alpha,5alpha,6beta(R*)))-, disodium;(2S,5R,6R)-6-[(5-acetamido-5-carboxylatopentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, disodium (2S,5R,6R)-6-[(5-acetamido-6-oxido-6-oxohexanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, disodium,(2S,5R,6R)-6-[(5-acetamido-5-carboxylatopentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
| Molecular Formula | C16H21N3Na2O7S |
|---|---|
| Molecular Weight | 445.09 g/mol |
| LogP | -9.2837 |
| Topological Polar Surface Area | 184.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 445.08957 |
| Heavy Atoms | 29 |
| Complexity | 670.0 |
Chemical Identifiers
| CAS Number | 84713-89-3 |
|---|---|
| SMILES | CC(=O)NC(CCCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])C(=O)[O-].[Na+].[Na+] |
| InChIKey | GOLGDHZBVHFUPX-YKTPBDCMSA-L |
Product Overview
N-Acetylisopenicillin (CAS 84713-89-3), with molecular formula C16H21N3Na2O7S and molecular weight 445.09 g/mol. IUPAC: disodium;(2S,5R,6R)-6-[(5-acetamido-5-carboxylatopentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Chemical Property Profile of N-Acetylisopenicillin
Property Insights of N-Acetylisopenicillin
The XLogP value of -9.2837 indicates that N-Acetylisopenicillin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 184.0 Ų indicates high polarity, suggesting N-Acetylisopenicillin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-Acetylisopenicillin has 2 hydrogen bond donor(s) and 8 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 N-Acetylisopenicillin?
The CAS number of N-Acetylisopenicillin is 84713-89-3.
What is the molecular formula of N-Acetylisopenicillin?
The molecular formula of N-Acetylisopenicillin is C16H21N3Na2O7S.
What is the molecular weight of N-Acetylisopenicillin?
The molecular weight of N-Acetylisopenicillin is 445.09 g/mol.
Where can I buy N-Acetylisopenicillin?
You can request a quote for N-Acetylisopenicillin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Acetylisopenicillin?
Yes, KEHONG BIO provides custom synthesis services for N-Acetylisopenicillin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.