[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C14H18N2O4S — CID 2583565

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCNC(=O)NC(=O)COC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C14H18N2O4S/c1-10-3-5-11(6-4-10)21-8-7-13(18)20-9-12(17)16-14(19)15-2/h3-6H,7-9H2,1-2H3,(H2,15,16,17,19)
InChIKeyMLUWNGGKPADOOY-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.48
Rot. Bonds6

About [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2583565) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID2583565
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCNC(=O)NC(=O)COC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C14H18N2O4S/c1-10-3-5-11(6-4-10)21-8-7-13(18)20-9-12(17)16-14(19)15-2/h3-6H,7-9H2,1-2H3,(H2,15,16,17,19)
InChIKeyMLUWNGGKPADOOY-UHFFFAOYSA-N
XLogP1.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 2583565) is [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is CNC(=O)NC(=O)COC(=O)CCSc1ccc(C)cc1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is MLUWNGGKPADOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-3-5-11(6-4-10)21-8-7-13(18)20-9-12(17)16-14(19)15-2/h3-6H,7-9H2,1-2H3,(H2,15,16,17,19).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 310.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2583565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).