4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid

C15H20N2O3 — CID 77024850

IUPAC4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
SMILESCC(CCNC(=O)C=Cc1cccnc1)CCC(=O)O
InChIInChI=1S/C15H20N2O3/c1-12(4-7-15(19)20)8-10-17-14(18)6-5-13-3-2-9-16-11-13/h2-3,5-6,9,11-12H,4,7-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyKYALYONLUYVZRQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds8

About 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid

4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid (PubChem CID 77024850) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
PubChem CID77024850
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
SMILESCC(CCNC(=O)C=Cc1cccnc1)CCC(=O)O
InChIInChI=1S/C15H20N2O3/c1-12(4-7-15(19)20)8-10-17-14(18)6-5-13-3-2-9-16-11-13/h2-3,5-6,9,11-12H,4,7-8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyKYALYONLUYVZRQ-UHFFFAOYSA-N
XLogP2.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.10
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

4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
(E)-N-[2-(4-propan-2-yloxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 33159916
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(E)-N-[(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 98727647

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid (CID 77024850) is 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid is CC(CCNC(=O)C=Cc1cccnc1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid?
The InChIKey is KYALYONLUYVZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12(4-7-15(19)20)8-10-17-14(18)6-5-13-3-2-9-16-11-13/h2-3,5-6,9,11-12H,4,7-8,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid?
4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 77024850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).