[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C22H22N2O5 — CID 9487246

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O5/c1-14(2)21(26)24-18-8-6-17(7-9-18)20(25)13-28-22(27)15(3)29-19-10-4-16(12-23)5-11-19/h4-11,14-15H,13H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyAJMABLCGPLBAIB-OAHLLOKOSA-N
MW394.43 g/mol
LogP3.35
Rot. Bonds8

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 9487246) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID9487246
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O5/c1-14(2)21(26)24-18-8-6-17(7-9-18)20(25)13-28-22(27)15(3)29-19-10-4-16(12-23)5-11-19/h4-11,14-15H,13H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyAJMABLCGPLBAIB-OAHLLOKOSA-N
XLogP3.35
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[2-(4-ethylanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984171
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
(2R)-N-(4-cyanophenyl)-2-[4-(4-fluorobenzoyl)phenoxy]propanamide
CID 7433353
2-methyl-N-[4-[(2R)-2-(4-propanoylphenoxy)propanoyl]phenyl]propanamide
CID 39949041
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 9487246) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is CC(C)C(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is AJMABLCGPLBAIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(2)21(26)24-18-8-6-17(7-9-18)20(25)13-28-22(27)15(3)29-19-10-4-16(12-23)5-11-19/h4-11,14-15H,13H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 394.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 9487246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).