[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C21H26N2O5S — CID 24982631

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-16-8-9-19(14-17(16)2)29(26,27)23-13-11-21(25)28-15-20(24)22-12-10-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3,(H,22,24)
InChIKeyLCWSIBSKXJJGMP-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.87
Rot. Bonds10

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 24982631) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID24982631
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-16-8-9-19(14-17(16)2)29(26,27)23-13-11-21(25)28-15-20(24)22-12-10-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3,(H,22,24)
InChIKeyLCWSIBSKXJJGMP-UHFFFAOYSA-N
XLogP1.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 24982631) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCCc2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is LCWSIBSKXJJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-16-8-9-19(14-17(16)2)29(26,27)23-13-11-21(25)28-15-20(24)22-12-10-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 418.52 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24982631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).