[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C22H24N2O4 — CID 8924441

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C22H24N2O4/c1-14(2)18-10-9-15(3)11-20(18)27-13-21(25)28-16(4)22(26)24-19-8-6-5-7-17(19)12-23/h5-11,14,16H,13H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyJMJZDGBBXMIDGO-INIZCTEOSA-N
MW380.44 g/mol
LogP3.94
Rot. Bonds7

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 8924441) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID8924441
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C22H24N2O4/c1-14(2)18-10-9-15(3)11-20(18)27-13-21(25)28-16(4)22(26)24-19-8-6-5-7-17(19)12-23/h5-11,14,16H,13H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyJMJZDGBBXMIDGO-INIZCTEOSA-N
XLogP3.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791157
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732601
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275885
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885477

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 8924441) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)c(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-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is JMJZDGBBXMIDGO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)18-10-9-15(3)11-20(18)27-13-21(25)28-16(4)22(26)24-19-8-6-5-7-17(19)12-23/h5-11,14,16H,13H2,1-4H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 380.44 g/mol, XLogP of 3.94, 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-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8924441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).