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

C19H20FNO3S — CID 24979827

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NCCCc1ccccc1
InChIInChI=1S/C19H20FNO3S/c20-16-8-10-17(11-9-16)25-14-19(23)24-13-18(22)21-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,21,22)
InChIKeyIUYCMNGRVZNABD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.21
Rot. Bonds9

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

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 24979827) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID24979827
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NCCCc1ccccc1
InChIInChI=1S/C19H20FNO3S/c20-16-8-10-17(11-9-16)25-14-19(23)24-13-18(22)21-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,21,22)
InChIKeyIUYCMNGRVZNABD-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 24979827) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(F)cc1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is IUYCMNGRVZNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-16-8-10-17(11-9-16)25-14-19(23)24-13-18(22)21-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 361.44 g/mol, XLogP of 3.21, 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-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 24979827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).