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

C13H27NO2S — CID 107755655

IUPACethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-6-8-14-12(13(15)16-7-2)9-17-11(5)10(3)4/h10-12,14H,6-9H2,1-5H3
InChIKeyKYXXTZPUBDLDCH-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.70
Rot. Bonds9

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

ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate (PubChem CID 107755655) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
PubChem CID107755655
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-6-8-14-12(13(15)16-7-2)9-17-11(5)10(3)4/h10-12,14H,6-9H2,1-5H3
InChIKeyKYXXTZPUBDLDCH-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate (CID 107755655) is ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSC(C)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is KYXXTZPUBDLDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-6-8-14-12(13(15)16-7-2)9-17-11(5)10(3)4/h10-12,14H,6-9H2,1-5H3.
What are the key properties of ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 261.43 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 107755655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).