[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

C22H25NO4S — CID 9455751

IUPAC[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)CCSc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H25NO4S/c1-15-4-9-20(12-16(15)2)28-11-10-22(26)27-14-21(25)19-7-5-18(6-8-19)13-23-17(3)24/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,24)
InChIKeySVSYALDSXZVCAU-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.85
Rot. Bonds9

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate (PubChem CID 9455751) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
PubChem CID9455751
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)CCSc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H25NO4S/c1-15-4-9-20(12-16(15)2)28-11-10-22(26)27-14-21(25)19-7-5-18(6-8-19)13-23-17(3)24/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,24)
InChIKeySVSYALDSXZVCAU-UHFFFAOYSA-N
XLogP3.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948693
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486756
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 9455619
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879255
2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 78830378
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821890
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
N-[[4-(3,4-dimethylphenyl)phenyl]methyl]acetamide
CID 68720830
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate (CID 9455751) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate is CC(=O)NCc1ccc(C(=O)COC(=O)CCSc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The InChIKey is SVSYALDSXZVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-4-9-20(12-16(15)2)28-11-10-22(26)27-14-21(25)19-7-5-18(6-8-19)13-23-17(3)24/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,24).
What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate has a molecular weight of 399.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate is sourced from PubChem (CID 9455751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).