[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C20H24N2O6S — CID 7974236

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)ccc1OC
InChIInChI=1S/C20H24N2O6S/c1-14(15-7-5-4-6-8-15)12-22-19(23)13-28-20(24)16-9-10-17(27-3)18(11-16)29(25,26)21-2/h4-11,14,21H,12-13H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyBILYQJSPWCRNDG-CQSZACIVSA-N
MW420.49 g/mol
LogP1.68
Rot. Bonds9

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974236) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974236
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)ccc1OC
InChIInChI=1S/C20H24N2O6S/c1-14(15-7-5-4-6-8-15)12-22-19(23)13-28-20(24)16-9-10-17(27-3)18(11-16)29(25,26)21-2/h4-11,14,21H,12-13H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyBILYQJSPWCRNDG-CQSZACIVSA-N
XLogP1.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974346
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,3,4-trimethoxybenzoate
CID 7758365
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55312769

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974236) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)ccc1OC.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is BILYQJSPWCRNDG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14(15-7-5-4-6-8-15)12-22-19(23)13-28-20(24)16-9-10-17(27-3)18(11-16)29(25,26)21-2/h4-11,14,21H,12-13H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 420.49 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).