[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate

C20H24N2O6S — CID 8988403

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCCc2ccccc2)ccc1OC
InChIInChI=1S/C20H24N2O6S/c1-14(19(23)22-12-11-15-7-5-4-6-8-15)28-20(24)16-9-10-17(27-3)18(13-16)29(25,26)21-2/h4-10,13-14,21H,11-12H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyVVSCREOJHQAPCH-CQSZACIVSA-N
MW420.49 g/mol
LogP1.51
Rot. Bonds9

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 8988403) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID8988403
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCCc2ccccc2)ccc1OC
InChIInChI=1S/C20H24N2O6S/c1-14(19(23)22-12-11-15-7-5-4-6-8-15)28-20(24)16-9-10-17(27-3)18(13-16)29(25,26)21-2/h4-10,13-14,21H,11-12H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyVVSCREOJHQAPCH-CQSZACIVSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
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[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974236
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
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4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(methylsulfamoyl)benzamide
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[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 8988403) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCCc2ccccc2)ccc1OC.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is VVSCREOJHQAPCH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14(19(23)22-12-11-15-7-5-4-6-8-15)28-20(24)16-9-10-17(27-3)18(13-16)29(25,26)21-2/h4-10,13-14,21H,11-12H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 420.49 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 8988403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).