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

C13H16N2O3 — CID 54971815

IUPAC3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C13H16N2O3/c1-3-9(2)13(18)15-11-6-4-5-10(14-11)7-8-12(16)17/h4-9H,3H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyNLRUZFZYMWBCTO-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.16
Rot. Bonds5

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

3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 54971815) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID54971815
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCCC(C)C(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C13H16N2O3/c1-3-9(2)13(18)15-11-6-4-5-10(14-11)7-8-12(16)17/h4-9H,3H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyNLRUZFZYMWBCTO-UHFFFAOYSA-N
XLogP2.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.16
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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Related Compounds

(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374976
(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114876532
(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 94230843
(E)-3-[6-(3,3-dimethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374977
3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 79153991
3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 76907383
(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 109374970
(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114816709
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 62698184
3-[6-[(5-methylfuran-2-carbonyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 76907496
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid (CID 54971815) is 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid is CCC(C)C(=O)Nc1cccc(C=CC(=O)O)n1.
What is the InChIKey of 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is NLRUZFZYMWBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-9(2)13(18)15-11-6-4-5-10(14-11)7-8-12(16)17/h4-9H,3H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 54971815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).