ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate

C17H27NO2S — CID 107755653

IUPACethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate
SMILESCCOC(=O)C(CSC(C)C(C)C)(NC)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-6-20-16(19)17(18-5,12-21-14(4)13(2)3)15-10-8-7-9-11-15/h7-11,13-14,18H,6,12H2,1-5H3
InChIKeyYTZYWSLKLFQNRL-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.44
Rot. Bonds8

About ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate

ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate (PubChem CID 107755653) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate
PubChem CID107755653
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate
SMILESCCOC(=O)C(CSC(C)C(C)C)(NC)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-6-20-16(19)17(18-5,12-21-14(4)13(2)3)15-10-8-7-9-11-15/h7-11,13-14,18H,6,12H2,1-5H3
InChIKeyYTZYWSLKLFQNRL-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
ethyl 2-(methylamino)-2-phenyl-4-propan-2-yloxybutanoate
CID 116694178
ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694506
ethyl 4-(diethylamino)-2-(methylamino)-2-phenylbutanoate
CID 116693533
ethyl 3-(2,2-difluoroethoxy)-2-(methylamino)-2-phenylpropanoate
CID 82006590
2-(ethylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanamide
CID 107771710
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
methyl 2-(methylamino)-3-(2-methylpentoxy)-2-phenylpropanoate
CID 103284850
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate?
The IUPAC name of ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate (CID 107755653) is ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate?
The canonical SMILES for ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate is CCOC(=O)C(CSC(C)C(C)C)(NC)c1ccccc1.
What is the InChIKey of ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate?
The InChIKey is YTZYWSLKLFQNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-6-20-16(19)17(18-5,12-21-14(4)13(2)3)15-10-8-7-9-11-15/h7-11,13-14,18H,6,12H2,1-5H3.
What are the key properties of ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate?
ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate has a molecular weight of 309.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate is sourced from PubChem (CID 107755653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).