[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate

C20H23NO4S — CID 7628890

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-24-17-10-7-16(8-11-17)9-12-20(23)25-15-19(22)21-13-14-26-18-5-3-2-4-6-18/h2-8,10-11H,9,12-15H2,1H3,(H,21,22)
InChIKeyAYMNBYSFYUFRJQ-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.08
Rot. Bonds10

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 7628890) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID7628890
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-24-17-10-7-16(8-11-17)9-12-20(23)25-15-19(22)21-13-14-26-18-5-3-2-4-6-18/h2-8,10-11H,9,12-15H2,1H3,(H,21,22)
InChIKeyAYMNBYSFYUFRJQ-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808349
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523165
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752538
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524322
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8534550
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 61117437
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667587
2-(4-methoxyphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 27828609
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 9063293

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate (CID 7628890) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)NCCSc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is AYMNBYSFYUFRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-24-17-10-7-16(8-11-17)9-12-20(23)25-15-19(22)21-13-14-26-18-5-3-2-4-6-18/h2-8,10-11H,9,12-15H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 373.47 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 7628890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).