(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid

C16H22N2O3 — CID 102822014

IUPAC(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCCCC(CCC)C(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C16H22N2O3/c1-3-5-13(6-4-2)16(21)18-14-11-12(9-10-17-14)7-8-15(19)20/h7-11,13H,3-6H2,1-2H3,(H,19,20)(H,17,18,21)/b8-7+
InChIKeyWNJTUJRDSQXSMN-BQYQJAHWSA-N
MW290.36 g/mol
LogP3.33
Rot. Bonds8

About (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822014) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822014
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCCCC(CCC)C(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C16H22N2O3/c1-3-5-13(6-4-2)16(21)18-14-11-12(9-10-17-14)7-8-15(19)20/h7-11,13H,3-6H2,1-2H3,(H,19,20)(H,17,18,21)/b8-7+
InChIKeyWNJTUJRDSQXSMN-BQYQJAHWSA-N
XLogP3.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.33
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-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
(E)-3-[2-(3,3-dimethylbutylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 103521689
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
(E)-3-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822077
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822187
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822014) is (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid is CCCC(CCC)C(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is WNJTUJRDSQXSMN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-5-13(6-4-2)16(21)18-14-11-12(9-10-17-14)7-8-15(19)20/h7-11,13H,3-6H2,1-2H3,(H,19,20)(H,17,18,21)/b8-7+.
What are the key properties of (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).