[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

C16H22N2O6S — CID 2427868

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C16H22N2O6S/c1-11(2)17-16(21)18-14(19)10-24-15(20)8-9-25(22,23)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21)
InChIKeyVTJMUSPGFLVLMC-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.94
Rot. Bonds7

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2427868) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2427868
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C16H22N2O6S/c1-11(2)17-16(21)18-14(19)10-24-15(20)8-9-25(22,23)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21)
InChIKeyVTJMUSPGFLVLMC-UHFFFAOYSA-N
XLogP0.94
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2427868) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)NC(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is VTJMUSPGFLVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-11(2)17-16(21)18-14(19)10-24-15(20)8-9-25(22,23)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 370.43 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2427868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).