(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid

C14H18N2O3 — CID 109374976

IUPAC(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCCC(CC)C(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C14H18N2O3/c1-3-10(4-2)14(19)16-12-7-5-6-11(15-12)8-9-13(17)18/h5-10H,3-4H2,1-2H3,(H,17,18)(H,15,16,19)/b9-8+
InChIKeyRZNJFBDTYHPXKT-CMDGGOBGSA-N
MW262.31 g/mol
LogP2.55
Rot. Bonds6

About (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 109374976) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID109374976
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCCC(CC)C(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C14H18N2O3/c1-3-10(4-2)14(19)16-12-7-5-6-11(15-12)8-9-13(17)18/h5-10H,3-4H2,1-2H3,(H,17,18)(H,15,16,19)/b9-8+
InChIKeyRZNJFBDTYHPXKT-CMDGGOBGSA-N
XLogP2.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid (CID 109374976) is (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid is CCC(CC)C(=O)Nc1cccc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is RZNJFBDTYHPXKT-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-10(4-2)14(19)16-12-7-5-6-11(15-12)8-9-13(17)18/h5-10H,3-4H2,1-2H3,(H,17,18)(H,15,16,19)/b9-8+.
What are the key properties of (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 109374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).