ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate

C13H25NO3S — CID 55139957

IUPACethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC1CCOCC1)C(=O)OCC
InChIInChI=1S/C13H25NO3S/c1-3-7-14-12(13(15)17-4-2)10-18-11-5-8-16-9-6-11/h11-12,14H,3-10H2,1-2H3
InChIKeyWZHQBJFFFUUOMR-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.83
Rot. Bonds8

About ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate

ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate (PubChem CID 55139957) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate
PubChem CID55139957
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC1CCOCC1)C(=O)OCC
InChIInChI=1S/C13H25NO3S/c1-3-7-14-12(13(15)17-4-2)10-18-11-5-8-16-9-6-11/h11-12,14H,3-10H2,1-2H3
InChIKeyWZHQBJFFFUUOMR-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate (CID 55139957) is ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSC1CCOCC1)C(=O)OCC.
What is the InChIKey of ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is WZHQBJFFFUUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-7-14-12(13(15)17-4-2)10-18-11-5-8-16-9-6-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate?
ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 275.41 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(oxan-4-ylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 55139957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).