[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate

C21H25NO5S — CID 16518241

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C21H25NO5S/c1-15-9-12-18(28(3,25)26)13-19(15)21(24)27-14-20(23)22-16(2)10-11-17-7-5-4-6-8-17/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,22,23)
InChIKeyXKNWQOAIHMEIQE-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.69
Rot. Bonds8

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 16518241) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID16518241
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C21H25NO5S/c1-15-9-12-18(28(3,25)26)13-19(15)21(24)27-14-20(23)22-16(2)10-11-17-7-5-4-6-8-17/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,22,23)
InChIKeyXKNWQOAIHMEIQE-UHFFFAOYSA-N
XLogP2.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 18091987
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 15978165
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 25376274
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate (CID 16518241) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NC(C)CCc1ccccc1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is XKNWQOAIHMEIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15-9-12-18(28(3,25)26)13-19(15)21(24)27-14-20(23)22-16(2)10-11-17-7-5-4-6-8-17/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 16518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).