ethyl (2S)-2-isocyanato-3-methylbutanoate
TL;DR: ethyl (2S)-2-isocyanato-3-methylbutanoate (CAS 13794-39-3) is a chemical compound with molecular formula C8H13NO3 and molecular weight 171.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2S)-2-isocyanato-3-methylbutanoate
Also Known As: ethyl N-(oxomethylene)valinate, ETHYL (2S)-2-ISOCYANATO-3-METHYLBUTANOATE, I14-30652
| Molecular Formula | C8H13NO3 |
|---|---|
| Molecular Weight | 171.09 g/mol |
| LogP | 0.9099 |
| Topological Polar Surface Area | 55.73 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 171.08954 |
| Heavy Atoms | 12 |
| Complexity | 194.47966 |
Chemical Identifiers
| CAS Number | 13794-39-3 |
|---|---|
| SMILES | CCOC(=O)[C@H](C(C)C)N=C=O |
Product Overview
ethyl (2S)-2-isocyanato-3-methylbutanoate (CAS 13794-39-3), with molecular formula C8H13NO3 and molecular weight 171.09 g/mol. IUPAC: ethyl (2S)-2-isocyanato-3-methylbutanoate.
Chemical Property Profile of ethyl (2S)-2-isocyanato-3-methylbutanoate
Property Insights of ethyl (2S)-2-isocyanato-3-methylbutanoate
The XLogP value of 0.9099 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl (2S)-2-isocyanato-3-methylbutanoate. With a topological polar surface area (TPSA) of 55.73 Ų, ethyl (2S)-2-isocyanato-3-methylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl (2S)-2-isocyanato-3-methylbutanoate has 0 hydrogen bond donor(s) and 4 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 ethyl (2S)-2-isocyanato-3-methylbutanoate?
The CAS number of ethyl (2S)-2-isocyanato-3-methylbutanoate is 13794-39-3.
What is the molecular formula of ethyl (2S)-2-isocyanato-3-methylbutanoate?
The molecular formula of ethyl (2S)-2-isocyanato-3-methylbutanoate is C8H13NO3.
What is the molecular weight of ethyl (2S)-2-isocyanato-3-methylbutanoate?
The molecular weight of ethyl (2S)-2-isocyanato-3-methylbutanoate is 171.09 g/mol.
Where can I buy ethyl (2S)-2-isocyanato-3-methylbutanoate?
You can request a quote for ethyl (2S)-2-isocyanato-3-methylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (2S)-2-isocyanato-3-methylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (2S)-2-isocyanato-3-methylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.