[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate

C20H23NO3S — CID 24980071

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-16-9-11-18(12-10-16)25-15-20(23)24-14-19(22)21-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,21,22)
InChIKeyJHGFTELKXDJHGS-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.38
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24980071) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24980071
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-16-9-11-18(12-10-16)25-15-20(23)24-14-19(22)21-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,21,22)
InChIKeyJHGFTELKXDJHGS-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24980071) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is JHGFTELKXDJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-16-9-11-18(12-10-16)25-15-20(23)24-14-19(22)21-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 357.48 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24980071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).