5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid

C14H15NO5 — CID 155177048

IUPAC5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C14H15NO5/c16-12(2-1-3-13(17)18)15-11-7-4-10(5-8-11)6-9-14(19)20/h4-9H,1-3H2,(H,15,16)(H,17,18)(H,19,20)/b9-6+
InChIKeyPOGFGBZIWJJRMI-RMKNXTFCSA-N
MW277.28 g/mol
LogP1.98
Rot. Bonds7

About 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid

5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid (PubChem CID 155177048) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
PubChem CID155177048
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C14H15NO5/c16-12(2-1-3-13(17)18)15-11-7-4-10(5-8-11)6-9-14(19)20/h4-9H,1-3H2,(H,15,16)(H,17,18)(H,19,20)/b9-6+
InChIKeyPOGFGBZIWJJRMI-RMKNXTFCSA-N
XLogP1.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid (CID 155177048) is 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid is O=C(O)/C=C/c1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid?
The InChIKey is POGFGBZIWJJRMI-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15NO5/c16-12(2-1-3-13(17)18)15-11-7-4-10(5-8-11)6-9-14(19)20/h4-9H,1-3H2,(H,15,16)(H,17,18)(H,19,20)/b9-6+.
What are the key properties of 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid?
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 155177048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).