[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate

C20H23NO5S — CID 18091987

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OC(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H23NO5S/c1-14-9-10-17(27(3,24)25)13-18(14)20(23)26-15(2)19(22)21-12-11-16-7-5-4-6-8-16/h4-10,13,15H,11-12H2,1-3H3,(H,21,22)
InChIKeyBSSUJCZBBMYGJL-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.30
Rot. Bonds7

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 18091987) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID18091987
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OC(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H23NO5S/c1-14-9-10-17(27(3,24)25)13-18(14)20(23)26-15(2)19(22)21-12-11-16-7-5-4-6-8-16/h4-10,13,15H,11-12H2,1-3H3,(H,21,22)
InChIKeyBSSUJCZBBMYGJL-UHFFFAOYSA-N
XLogP2.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 9059206
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518241
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849601
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976561
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577906
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
CID 24531323
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate (CID 18091987) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OC(C)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is BSSUJCZBBMYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-9-10-17(27(3,24)25)13-18(14)20(23)26-15(2)19(22)21-12-11-16-7-5-4-6-8-16/h4-10,13,15H,11-12H2,1-3H3,(H,21,22).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 18091987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).