[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C20H23NO3S — CID 7352723

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C20H23NO3S/c1-15-8-9-18(12-16(15)2)25-14-20(23)24-13-19(22)21-11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)
InChIKeyFBWYAPJMUTWHOE-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.30
Rot. Bonds8

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352723) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352723
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C20H23NO3S/c1-15-8-9-18(12-16(15)2)25-14-20(23)24-13-19(22)21-11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)
InChIKeyFBWYAPJMUTWHOE-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352723) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is FBWYAPJMUTWHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-8-9-18(12-16(15)2)25-14-20(23)24-13-19(22)21-11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 357.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).