N-Acetylcilastatin
TL;DR: N-Acetylcilastatin (CAS 94388-32-6) is a chemical compound with molecular formula C18H28N2O6S and molecular weight 400.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
Also Known As: N-Acetylcilastatin, (Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid, (Z)-7-(((2S)-2-acetamido-2-carboxy-ethyl)thio)-2-(((1S)-2,2-dimethylcyclopropanecarbonyl)amino)hept-2-enoic acid, (Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid, (Z)-7-[(2S)-2-acetamido-3-hydroxy-3-oxopropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
| Molecular Formula | C18H28N2O6S |
|---|---|
| Molecular Weight | 400.17 g/mol |
| LogP | 1.61 |
| Topological Polar Surface Area | 132.8 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 12 |
| Exact Mass | 400.1668 |
| Heavy Atoms | 27 |
| Complexity | 616.9731 |
Chemical Identifiers
| CAS Number | 94388-32-6 |
|---|---|
| SMILES | CC(=O)N[C@H](CSCCCC/C=C(/C(=O)O)\NC(=O)[C@H]1CC1(C)C)C(=O)O |
Product Overview
N-Acetylcilastatin (CAS 94388-32-6), with molecular formula C18H28N2O6S and molecular weight 400.17 g/mol. IUPAC: (Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.
Chemical Property Profile of N-Acetylcilastatin
Property Insights of N-Acetylcilastatin
The XLogP value of 1.61 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Acetylcilastatin. The TPSA of 132.8 Ų falls within the moderate polarity range, balancing permeability and solubility for N-Acetylcilastatin. Following Lipinski's Rule of Five, N-Acetylcilastatin has 4 hydrogen bond donor(s) and 5 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-Acetylcilastatin?
The CAS number of N-Acetylcilastatin is 94388-32-6.
What is the molecular formula of N-Acetylcilastatin?
The molecular formula of N-Acetylcilastatin is C18H28N2O6S.
What is the molecular weight of N-Acetylcilastatin?
The molecular weight of N-Acetylcilastatin is 400.17 g/mol.
Where can I buy N-Acetylcilastatin?
You can request a quote for N-Acetylcilastatin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Acetylcilastatin?
Yes, KEHONG BIO provides custom synthesis services for N-Acetylcilastatin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.