ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate

C16H25NO2S — CID 106677134

IUPACethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N(C)C(CC)CSC
InChIInChI=1S/C16H25NO2S/c1-5-14(12-20-4)17(3)15(16(18)19-6-2)13-10-8-7-9-11-13/h7-11,14-15H,5-6,12H2,1-4H3
InChIKeyGMNOHWDBLSXJEV-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.36
Rot. Bonds8

About ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate

ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate (PubChem CID 106677134) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate
PubChem CID106677134
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N(C)C(CC)CSC
InChIInChI=1S/C16H25NO2S/c1-5-14(12-20-4)17(3)15(16(18)19-6-2)13-10-8-7-9-11-13/h7-11,14-15H,5-6,12H2,1-4H3
InChIKeyGMNOHWDBLSXJEV-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate (CID 106677134) is ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N(C)C(CC)CSC.
What is the InChIKey of ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate?
The InChIKey is GMNOHWDBLSXJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-14(12-20-4)17(3)15(16(18)19-6-2)13-10-8-7-9-11-13/h7-11,14-15H,5-6,12H2,1-4H3.
What are the key properties of ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate?
ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate has a molecular weight of 295.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 106677134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).