ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate

C14H18FNO3S — CID 47069933

IUPACethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-3-19-14(18)10(2)16-13(17)8-9-20-12-6-4-11(15)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyBTXJRFICHULZKX-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.38
Rot. Bonds7

About ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate

ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate (PubChem CID 47069933) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
PubChem CID47069933
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-3-19-14(18)10(2)16-13(17)8-9-20-12-6-4-11(15)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyBTXJRFICHULZKX-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate (CID 47069933) is ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate?
The InChIKey is BTXJRFICHULZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-3-19-14(18)10(2)16-13(17)8-9-20-12-6-4-11(15)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate?
ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate has a molecular weight of 299.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate is sourced from PubChem (CID 47069933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).