[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

C20H20N2O4 — CID 8911911

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H20N2O4/c1-13-8-14(2)10-17(9-13)25-12-19(23)26-15(3)20(24)22-18-7-5-4-6-16(18)11-21/h4-10,15H,12H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyPSZMYJVQIHPIFK-HNNXBMFYSA-N
MW352.39 g/mol
LogP3.12
Rot. Bonds6

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8911911) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID8911911
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H20N2O4/c1-13-8-14(2)10-17(9-13)25-12-19(23)26-15(3)20(24)22-18-7-5-4-6-16(18)11-21/h4-10,15H,12H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyPSZMYJVQIHPIFK-HNNXBMFYSA-N
XLogP3.12
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42901491
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924441
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 26476030
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791157
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732601
N-(2-cyanophenyl)-2-(3-methylphenoxy)propanamide
CID 2989906
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8940482

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 8911911) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is PSZMYJVQIHPIFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-8-14(2)10-17(9-13)25-12-19(23)26-15(3)20(24)22-18-7-5-4-6-16(18)11-21/h4-10,15H,12H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 352.39 g/mol, XLogP of 3.12, 6 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-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8911911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).