3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
TL;DR: 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid (CAS 85980-47-8) is a chemical compound with molecular formula C13H17NO2S and molecular weight 251.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate
Also Known As: S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate, beta-(Acetylthio)isobutyric acid benzylamide, 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid, Ethanethioic acid, S-(2-methyl-3-oxo-3-((phenylmethyl)amino)propyl) ester, Thioacetic acid S-(2-benzylcarbamoyl-propyl) ester
| Molecular Formula | C13H17NO2S |
|---|---|
| Molecular Weight | 251.10 g/mol |
| LogP | 2.2186 |
| Topological Polar Surface Area | 46.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 251.098 |
| Heavy Atoms | 17 |
| Complexity | 378.26566 |
Chemical Identifiers
| CAS Number | 85980-47-8 |
|---|---|
| SMILES | CC(CSC(=O)C)C(=O)NCC1=CC=CC=C1 |
Product Overview
3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid (CAS 85980-47-8), with molecular formula C13H17NO2S and molecular weight 251.10 g/mol. IUPAC: S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate.
Chemical Property Profile of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
Property Insights of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
The XLogP value of 2.2186 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid. With a topological polar surface area (TPSA) of 46.17 Ų, 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid has 1 hydrogen bond donor(s) and 3 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 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid?
The CAS number of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid is 85980-47-8.
What is the molecular formula of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid?
The molecular formula of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid is C13H17NO2S.
What is the molecular weight of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid?
The molecular weight of 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid is 251.10 g/mol.
Where can I buy 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid?
You can request a quote for 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.