[2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate

C19H21NO3S — CID 4081289

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate
SMILESCC(NC(=O)COC(=O)CSCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(17-10-6-3-7-11-17)20-18(21)12-23-19(22)14-24-13-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,21)
InChIKeyRXPOFSWTIUZHTB-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.34
Rot. Bonds8

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate (PubChem CID 4081289) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate
PubChem CID4081289
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate
SMILESCC(NC(=O)COC(=O)CSCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(17-10-6-3-7-11-17)20-18(21)12-23-19(22)14-24-13-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,21)
InChIKeyRXPOFSWTIUZHTB-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
N-(diphenylmethyl)-2-methoxyacetamide
CID 798780
2,2'-oxybis(N-benzylacetamide)
CID 2322352
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate
CID 2999545
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[(1-Phenylethyl)carbamoyl]methyl 2-(2-phenylethenesulfonamido)acetate
CID 16332908
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24978779

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate (CID 4081289) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate is CC(NC(=O)COC(=O)CSCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate?
The InChIKey is RXPOFSWTIUZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15(17-10-6-3-7-11-17)20-18(21)12-23-19(22)14-24-13-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-benzylsulfanylacetate has a molecular weight of 343.45 g/mol, XLogP of 3.34, 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] 2-benzylsulfanylacetate is sourced from PubChem (CID 4081289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).