3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid

C14H16N2O4 — CID 81369712

IUPAC3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-14(2,13(18)19)9-16-12(17)8-20-11-5-3-10(7-15)4-6-11/h3-6H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJXEVVRWBHFMJNM-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.16
Rot. Bonds6

About 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 81369712) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID81369712
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-14(2,13(18)19)9-16-12(17)8-20-11-5-3-10(7-15)4-6-11/h3-6H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJXEVVRWBHFMJNM-UHFFFAOYSA-N
XLogP1.16
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenoxy)-N-(2-methyl-2-methylsulfanylpropyl)acetamide
CID 115665013
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249131
2-(4-cyanophenoxy)-N-(2-ethyl-2-methylsulfanylbutyl)acetamide
CID 103709347
2-(4-cyanophenoxy)-N-(1,1-diphenylethyl)acetamide
CID 56522927
2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242589
2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
3-[[2-(3-ethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427019
2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
2-(4-cyanophenoxy)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 60731032
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
N-(2-bromoprop-2-enyl)-2-(4-cyanophenoxy)acetamide
CID 113227551

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid (CID 81369712) is 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)COc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is JXEVVRWBHFMJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,13(18)19)9-16-12(17)8-20-11-5-3-10(7-15)4-6-11/h3-6H,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81369712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).