[1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

C20H23NO3S — CID 24978779

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C20H23NO3S/c1-14-9-10-18(11-15(14)2)25-13-19(22)24-16(3)20(23)21-12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,21,23)
InChIKeyLFYKBWDUAUKYJR-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.64
Rot. Bonds7

About [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

[1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 24978779) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID24978779
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C20H23NO3S/c1-14-9-10-18(11-15(14)2)25-13-19(22)24-16(3)20(23)21-12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,21,23)
InChIKeyLFYKBWDUAUKYJR-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 24978779) is [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1C.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is LFYKBWDUAUKYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-9-10-18(11-15(14)2)25-13-19(22)24-16(3)20(23)21-12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 357.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24978779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).