[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

C20H20N2O3S — CID 8855692

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-3-9-18(10-4-14)26-12-11-19(23)25-15(2)20(24)22-17-7-5-16(13-21)6-8-17/h3-10,15H,11-12H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyKWBWHBGCVTYKJT-HNNXBMFYSA-N
MW368.46 g/mol
LogP3.92
Rot. Bonds7

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8855692) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8855692
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-3-9-18(10-4-14)26-12-11-19(23)25-15(2)20(24)22-17-7-5-16(13-21)6-8-17/h3-10,15H,11-12H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyKWBWHBGCVTYKJT-HNNXBMFYSA-N
XLogP3.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8855692) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is KWBWHBGCVTYKJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-3-9-18(10-4-14)26-12-11-19(23)25-15(2)20(24)22-17-7-5-16(13-21)6-8-17/h3-10,15H,11-12H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 368.46 g/mol, XLogP of 3.92, 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] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8855692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).