[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C23H27NO7S — CID 24819854

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCOc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c(OC)c1
InChIInChI=1S/C23H27NO7S/c1-28-17-9-10-18(21(13-17)29-2)20(25)14-31-23(27)19(11-12-32-3)24-22(26)15-30-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyOJAQKXGAYYILKN-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.75
Rot. Bonds13

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 24819854) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID24819854
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCOc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c(OC)c1
InChIInChI=1S/C23H27NO7S/c1-28-17-9-10-18(21(13-17)29-2)20(25)14-31-23(27)19(11-12-32-3)24-22(26)15-30-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyOJAQKXGAYYILKN-UHFFFAOYSA-N
XLogP2.75
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 24819854) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is COc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is OJAQKXGAYYILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-28-17-9-10-18(21(13-17)29-2)20(25)14-31-23(27)19(11-12-32-3)24-22(26)15-30-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14-15H2,1-3H3,(H,24,26).
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 461.54 g/mol, XLogP of 2.75, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 24819854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).