[2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

C22H25NO4S — CID 2913623

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-3-16-9-11-17(12-10-16)20(24)15-27-22(26)19(13-14-28-2)23-21(25)18-7-5-4-6-8-18/h4-12,19H,3,13-15H2,1-2H3,(H,23,25)
InChIKeyAAPZZJLGYOZVIY-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.53
Rot. Bonds10

About [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate

[2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 2913623) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
PubChem CID2913623
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-3-16-9-11-17(12-10-16)20(24)15-27-22(26)19(13-14-28-2)23-21(25)18-7-5-4-6-8-18/h4-12,19H,3,13-15H2,1-2H3,(H,23,25)
InChIKeyAAPZZJLGYOZVIY-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate (CID 2913623) is [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate is CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is AAPZZJLGYOZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-16-9-11-17(12-10-16)20(24)15-27-22(26)19(13-14-28-2)23-21(25)18-7-5-4-6-8-18/h4-12,19H,3,13-15H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 399.51 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 2913623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).