[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C20H20N2O3S — CID 7773290

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-7-9-16(10-8-14)12-26-13-19(23)25-15(2)20(24)22-18-6-4-3-5-17(18)11-21/h3-10,15H,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyRSVCSZKWJHYNFU-HNNXBMFYSA-N
MW368.46 g/mol
LogP3.67
Rot. Bonds7

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773290) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773290
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-7-9-16(10-8-14)12-26-13-19(23)25-15(2)20(24)22-18-6-4-3-5-17(18)11-21/h3-10,15H,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyRSVCSZKWJHYNFU-HNNXBMFYSA-N
XLogP3.67
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 ≤ 53.67
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
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684285
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168395
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773087
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660645
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924441
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42973205
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41153015
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773290) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is RSVCSZKWJHYNFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-7-9-16(10-8-14)12-26-13-19(23)25-15(2)20(24)22-18-6-4-3-5-17(18)11-21/h3-10,15H,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 368.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).