[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate

C19H21NO3S — CID 16531163

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
SMILESCC(NC(=O)COC(=O)CCSc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(16-8-4-2-5-9-16)20-18(21)14-23-19(22)12-13-24-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,21)
InChIKeyIYZDLVXYGXXVBL-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.59
Rot. Bonds8

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate (PubChem CID 16531163) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
PubChem CID16531163
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
SMILESCC(NC(=O)COC(=O)CCSc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(16-8-4-2-5-9-16)20-18(21)14-23-19(22)12-13-24-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,21)
InChIKeyIYZDLVXYGXXVBL-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841039
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321562
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55525250
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829287
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147418
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate (CID 16531163) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate is CC(NC(=O)COC(=O)CCSc1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is IYZDLVXYGXXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15(16-8-4-2-5-9-16)20-18(21)14-23-19(22)12-13-24-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 343.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 16531163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).