3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid

C14H16N2O5 — CID 119220599

IUPAC3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
SMILESCOc1cc(C#N)ccc1OCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C14H16N2O5/c1-9(5-14(18)19)16-13(17)8-21-11-4-3-10(7-15)6-12(11)20-2/h3-4,6,9H,5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXFNOERLWRLSZPW-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.93
Rot. Bonds7

About 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid

3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid (PubChem CID 119220599) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
PubChem CID119220599
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
SMILESCOc1cc(C#N)ccc1OCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C14H16N2O5/c1-9(5-14(18)19)16-13(17)8-21-11-4-3-10(7-15)6-12(11)20-2/h3-4,6,9H,5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXFNOERLWRLSZPW-UHFFFAOYSA-N
XLogP0.93
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
2-(4-cyano-2-methoxyphenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028682
2-(4-cyano-2-methoxyphenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 16511688
2-(4-cyano-2-methoxyphenoxy)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 51266936
(2R)-2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 95164217
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394
2-(5-cyano-2-methylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 103760436
2-(4-cyano-2-ethoxyphenoxy)-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide
CID 46465537
2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid
CID 119252697
2-(4-cyano-2-methoxyphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7757339
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249131
2-(4-cyano-2-methoxyphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 7757492

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid (CID 119220599) is 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid is COc1cc(C#N)ccc1OCC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid?
The InChIKey is XFNOERLWRLSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(5-14(18)19)16-13(17)8-21-11-4-3-10(7-15)6-12(11)20-2/h3-4,6,9H,5,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid?
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 119220599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).