ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate

C16H31NO2S — CID 107755679

IUPACethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)C)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO2S/c1-6-10-17-16(14-8-9-14,15(18)19-7-2)11-20-13(5)12(3)4/h12-14,17H,6-11H2,1-5H3
InChIKeyAMKGGLVHGDGAGX-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.48
Rot. Bonds10

About ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate

ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate (PubChem CID 107755679) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
PubChem CID107755679
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)C)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO2S/c1-6-10-17-16(14-8-9-14,15(18)19-7-2)11-20-13(5)12(3)4/h12-14,17H,6-11H2,1-5H3
InChIKeyAMKGGLVHGDGAGX-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate (CID 107755679) is ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSC(C)C(C)C)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is AMKGGLVHGDGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-6-10-17-16(14-8-9-14,15(18)19-7-2)11-20-13(5)12(3)4/h12-14,17H,6-11H2,1-5H3.
What are the key properties of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 301.50 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 107755679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).