[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate

C21H23NO5S — CID 8550220

IUPAC[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-15(23)19(12-16-6-4-3-5-7-16)22-20(24)13-27-21(25)14-28-18-10-8-17(26-2)9-11-18/h3-11,19H,12-14H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyJDJFQBBWUMCUDF-LJQANCHMSA-N
MW401.48 g/mol
LogP2.65
Rot. Bonds10

About [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8550220) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8550220
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C21H23NO5S/c1-15(23)19(12-16-6-4-3-5-7-16)22-20(24)13-27-21(25)14-28-18-10-8-17(26-2)9-11-18/h3-11,19H,12-14H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyJDJFQBBWUMCUDF-LJQANCHMSA-N
XLogP2.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676096
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551432
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
2-(4-bromophenyl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8707512
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550911
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923894
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130407
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130410
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7901507
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42982229

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8550220) is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is JDJFQBBWUMCUDF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(23)19(12-16-6-4-3-5-7-16)22-20(24)13-27-21(25)14-28-18-10-8-17(26-2)9-11-18/h3-11,19H,12-14H2,1-2H3,(H,22,24)/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 401.48 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8550220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).