[2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C12H13FN2O4S — CID 7650966

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESNC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O4S/c13-8-1-3-9(4-2-8)20-6-5-11(17)19-7-10(16)15-12(14)18/h1-4H,5-7H2,(H3,14,15,16,18)
InChIKeyMVDPBCWYARCJSB-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.05
Rot. Bonds6

About [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650966) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650966
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESNC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O4S/c13-8-1-3-9(4-2-8)20-6-5-11(17)19-7-10(16)15-12(14)18/h1-4H,5-7H2,(H3,14,15,16,18)
InChIKeyMVDPBCWYARCJSB-UHFFFAOYSA-N
XLogP1.05
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650966) is [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is NC(=O)NC(=O)COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is MVDPBCWYARCJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c13-8-1-3-9(4-2-8)20-6-5-11(17)19-7-10(16)15-12(14)18/h1-4H,5-7H2,(H3,14,15,16,18).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 300.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).