3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid

C20H20N2O4 — CID 120540584

IUPAC3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C(C)Oc2ccccc2C#N)cc1)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-13(20(24)25)11-15-7-9-17(10-8-15)22-19(23)14(2)26-18-6-4-3-5-16(18)12-21/h3-10,13-14H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYGDZZRMISUSPAC-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.23
Rot. Bonds7

About 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid

3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 120540584) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID120540584
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C(C)Oc2ccccc2C#N)cc1)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-13(20(24)25)11-15-7-9-17(10-8-15)22-19(23)14(2)26-18-6-4-3-5-16(18)12-21/h3-10,13-14H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYGDZZRMISUSPAC-UHFFFAOYSA-N
XLogP3.23
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 2565309
N-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]furan-2-carboxamide
CID 55598715
2-(2-cyanophenoxy)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 55597385
2-[2-(2-cyanophenoxy)propanoylamino]butanoic acid
CID 43469183
(2R)-2-(2-cyanophenoxy)-N-(1H-pyrazol-4-yl)propanamide
CID 93045041
(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
CID 107563790
2-(2-cyanophenoxy)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 46525689
2-[2-(2-cyanophenoxy)propanoylamino]-4-methoxybutanoic acid
CID 120701997
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294
N-(2-amino-2-oxoethoxy)-2-(2-cyanophenoxy)propanamide
CID 112550843
(2R)-2-(2-cyanophenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 2505724
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid (CID 120540584) is 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C(C)Oc2ccccc2C#N)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is YGDZZRMISUSPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(20(24)25)11-15-7-9-17(10-8-15)22-19(23)14(2)26-18-6-4-3-5-16(18)12-21/h3-10,13-14H,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid?
3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120540584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).