[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C19H20N2O4S — CID 2583376

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-17(21-19(24)20-13-15-7-3-1-4-8-15)14-25-18(23)11-12-26-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,20,21,22,24)
InChIKeyXUJIXMZNHFWLFF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.74
Rot. Bonds8

About [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2583376) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2583376
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-17(21-19(24)20-13-15-7-3-1-4-8-15)14-25-18(23)11-12-26-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,20,21,22,24)
InChIKeyXUJIXMZNHFWLFF-UHFFFAOYSA-N
XLogP2.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321524
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethoxyacetate
CID 2563950
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate
CID 8766158
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593757
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2583376) is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is XUJIXMZNHFWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-17(21-19(24)20-13-15-7-3-1-4-8-15)14-25-18(23)11-12-26-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,20,21,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 372.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2583376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).