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

C14H18N2O3 — CID 114876532

IUPAC(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCCC(C)CC(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C14H18N2O3/c1-3-10(2)9-13(17)16-12-6-4-5-11(15-12)7-8-14(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,15,16,17)/b8-7+
InChIKeyYAFTXYWXDDLRON-BQYQJAHWSA-N
MW262.31 g/mol
LogP2.55
Rot. Bonds6

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

(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 114876532) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID114876532
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCCC(C)CC(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C14H18N2O3/c1-3-10(2)9-13(17)16-12-6-4-5-11(15-12)7-8-14(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,15,16,17)/b8-7+
InChIKeyYAFTXYWXDDLRON-BQYQJAHWSA-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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Related Compounds

3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971815
(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374976
(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-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 76907383
3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 79153991
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102
(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
(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid
CID 103211923
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid (CID 114876532) is (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid is CCC(C)CC(=O)Nc1cccc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is YAFTXYWXDDLRON-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-10(2)9-13(17)16-12-6-4-5-11(15-12)7-8-14(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,15,16,17)/b8-7+.
What are the key properties of (E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3-methylpentanoylamino)-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-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114876532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).