2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid

C13H12N2O6 — CID 78910236

IUPAC2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
SMILESN#Cc1ccc(OCC(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H12N2O6/c14-6-8-1-3-9(4-2-8)21-7-11(16)15-10(13(19)20)5-12(17)18/h1-4,10H,5,7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyZWMXHYAWMGLJQI-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.02
Rot. Bonds7

About 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid

2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid (PubChem CID 78910236) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
PubChem CID78910236
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
SMILESN#Cc1ccc(OCC(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H12N2O6/c14-6-8-1-3-9(4-2-8)21-7-11(16)15-10(13(19)20)5-12(17)18/h1-4,10H,5,7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyZWMXHYAWMGLJQI-UHFFFAOYSA-N
XLogP-0.02
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694771
2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43091829
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 45432859
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
N-benzhydryl-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670995
2-(4-cyanophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 51172702
2-(4-cyanophenoxy)-N-pent-4-yn-2-ylacetamide
CID 115661987
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
(2R)-4-amino-2-[[2-(4-ethylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 107821449

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid (CID 78910236) is 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid is N#Cc1ccc(OCC(=O)NC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid?
The InChIKey is ZWMXHYAWMGLJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c14-6-8-1-3-9(4-2-8)21-7-11(16)15-10(13(19)20)5-12(17)18/h1-4,10H,5,7H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid?
2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid has a molecular weight of 292.25 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 78910236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).