3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid

C15H18N2O4 — CID 62827727

IUPAC3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)COc1ccccc1C#N
InChIInChI=1S/C15H18N2O4/c1-3-17(9-11(2)15(19)20)14(18)10-21-13-7-5-4-6-12(13)8-16/h4-7,11H,3,9-10H2,1-2H3,(H,19,20)
InChIKeyBVYCVSSDXGNJIC-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.51
Rot. Bonds7

About 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid

3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62827727) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62827727
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)COc1ccccc1C#N
InChIInChI=1S/C15H18N2O4/c1-3-17(9-11(2)15(19)20)14(18)10-21-13-7-5-4-6-12(13)8-16/h4-7,11H,3,9-10H2,1-2H3,(H,19,20)
InChIKeyBVYCVSSDXGNJIC-UHFFFAOYSA-N
XLogP1.51
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-cyanophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60832205
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
2-(2-cyanophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 43243362
2-(2-cyanophenoxy)-N-methyl-N-(4-methylsulfanylbutan-2-yl)acetamide
CID 115636256
3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62826476
2-(2-cyanophenoxy)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31837477
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275983
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
2-[[2-(2-cyanophenoxy)acetyl]-methylamino]acetamide
CID 43374251
2-(2-ethoxyphenoxy)-N,N-diethylacetamide
CID 60625239
(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104965105

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid (CID 62827727) is 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)COc1ccccc1C#N.
What is the InChIKey of 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is BVYCVSSDXGNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-17(9-11(2)15(19)20)14(18)10-21-13-7-5-4-6-12(13)8-16/h4-7,11H,3,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).