[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate

C24H29NO5S — CID 3292056

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
SMILESCc1cc(C)c(C(=O)COC(=O)C(NS(=O)(=O)C=Cc2ccccc2)C(C)C)cc1C
InChIInChI=1S/C24H29NO5S/c1-16(2)23(25-31(28,29)12-11-20-9-7-6-8-10-20)24(27)30-15-22(26)21-14-18(4)17(3)13-19(21)5/h6-14,16,23,25H,15H2,1-5H3
InChIKeyGBICXYKPBAQIMG-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.95
Rot. Bonds9

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate (PubChem CID 3292056) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
PubChem CID3292056
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
SMILESCc1cc(C)c(C(=O)COC(=O)C(NS(=O)(=O)C=Cc2ccccc2)C(C)C)cc1C
InChIInChI=1S/C24H29NO5S/c1-16(2)23(25-31(28,29)12-11-20-9-7-6-8-10-20)24(27)30-15-22(26)21-14-18(4)17(3)13-19(21)5/h6-14,16,23,25H,15H2,1-5H3
InChIKeyGBICXYKPBAQIMG-UHFFFAOYSA-N
XLogP3.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 18283563
[2-(1H-indol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 2570389
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
CID 18204954
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849293
(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568781
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
CID 2593672

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate (CID 3292056) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate is Cc1cc(C)c(C(=O)COC(=O)C(NS(=O)(=O)C=Cc2ccccc2)C(C)C)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The InChIKey is GBICXYKPBAQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-16(2)23(25-31(28,29)12-11-20-9-7-6-8-10-20)24(27)30-15-22(26)21-14-18(4)17(3)13-19(21)5/h6-14,16,23,25H,15H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate has a molecular weight of 443.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate is sourced from PubChem (CID 3292056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).