[2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C13H16N2O6S — CID 2128444

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(N)=O)cc1
InChIInChI=1S/C13H16N2O6S/c1-9-2-4-10(5-3-9)22(19,20)7-6-12(17)21-8-11(16)15-13(14)18/h2-5H,6-8H2,1H3,(H3,14,15,16,18)
InChIKeyOPXUTTHYYRVVTB-UHFFFAOYSA-N
MW328.35 g/mol
LogP-0.10
Rot. Bonds6

About [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2128444) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2128444
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(N)=O)cc1
InChIInChI=1S/C13H16N2O6S/c1-9-2-4-10(5-3-9)22(19,20)7-6-12(17)21-8-11(16)15-13(14)18/h2-5H,6-8H2,1H3,(H3,14,15,16,18)
InChIKeyOPXUTTHYYRVVTB-UHFFFAOYSA-N
XLogP-0.10
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(Carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 4841591
[2-(Carbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2400173
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2427868
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4329588
N-carbamoyl-3-(4-methylphenyl)sulfonylpropanamide
CID 45825989
[2-Oxo-2-(pentan-2-ylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495926
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2126084
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623976
[2-(Methylcarbamoylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624040
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944802
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944807
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994865

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2128444) is [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(N)=O)cc1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is OPXUTTHYYRVVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-9-2-4-10(5-3-9)22(19,20)7-6-12(17)21-8-11(16)15-13(14)18/h2-5H,6-8H2,1H3,(H3,14,15,16,18).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 328.35 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2128444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).