[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate

C21H22N2O5 — CID 7856644

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate
SMILESCCOc1ccccc1OCCC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O5/c1-3-26-18-6-4-5-7-19(18)27-13-12-20(24)28-15(2)21(25)23-17-10-8-16(14-22)9-11-17/h4-11,15H,3,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyKBYVEIUMCQLGFU-HNNXBMFYSA-N
MW382.42 g/mol
LogP3.30
Rot. Bonds9

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate (PubChem CID 7856644) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate
PubChem CID7856644
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate
SMILESCCOc1ccccc1OCCC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O5/c1-3-26-18-6-4-5-7-19(18)27-13-12-20(24)28-15(2)21(25)23-17-10-8-16(14-22)9-11-17/h4-11,15H,3,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyKBYVEIUMCQLGFU-HNNXBMFYSA-N
XLogP3.30
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384492
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384493
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524461
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate (CID 7856644) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate is CCOc1ccccc1OCCC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate?
The InChIKey is KBYVEIUMCQLGFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-26-18-6-4-5-7-19(18)27-13-12-20(24)28-15(2)21(25)23-17-10-8-16(14-22)9-11-17/h4-11,15H,3,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate has a molecular weight of 382.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate is sourced from PubChem (CID 7856644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).