[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate

C24H20N2O3S — CID 7842871

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESC[C@H](OC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H20N2O3S/c1-17(23(27)26-20-14-12-18(16-25)13-15-20)29-24(28)22(19-8-4-2-5-9-19)30-21-10-6-3-7-11-21/h2-15,17,22H,1H3,(H,26,27)/t17-,22-/m0/s1
InChIKeyITFSZRDKTSZMHL-JTSKRJEESA-N
MW416.50 g/mol
LogP4.96
Rot. Bonds7

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 7842871) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID7842871
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESC[C@H](OC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H20N2O3S/c1-17(23(27)26-20-14-12-18(16-25)13-15-20)29-24(28)22(19-8-4-2-5-9-19)30-21-10-6-3-7-11-21/h2-15,17,22H,1H3,(H,26,27)/t17-,22-/m0/s1
InChIKeyITFSZRDKTSZMHL-JTSKRJEESA-N
XLogP4.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842813
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821236
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842838
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821241
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate (CID 7842871) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate is C[C@H](OC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is ITFSZRDKTSZMHL-JTSKRJEESA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-17(23(27)26-20-14-12-18(16-25)13-15-20)29-24(28)22(19-8-4-2-5-9-19)30-21-10-6-3-7-11-21/h2-15,17,22H,1H3,(H,26,27)/t17-,22-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 416.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 7842871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).