(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid

C15H16N2O4 — CID 120692951

IUPAC(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-2-3-4-13(15(19)20)17-14(18)10-21-12-7-5-11(9-16)6-8-12/h2-3,5-8,13H,4,10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyHWRVKGZRGAJTMJ-NSCUHMNNSA-N
MW288.30 g/mol
LogP1.47
Rot. Bonds7

About (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid (PubChem CID 120692951) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
PubChem CID120692951
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-2-3-4-13(15(19)20)17-14(18)10-21-12-7-5-11(9-16)6-8-12/h2-3,5-8,13H,4,10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyHWRVKGZRGAJTMJ-NSCUHMNNSA-N
XLogP1.47
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475
(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
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692841

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid (CID 120692951) is (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?
The InChIKey is HWRVKGZRGAJTMJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-3-4-13(15(19)20)17-14(18)10-21-12-7-5-11(9-16)6-8-12/h2-3,5-8,13H,4,10H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).