2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid

C13H16N2O3 — CID 77061172

IUPAC2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1cccnc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-2-11(13(17)18)9-15-12(16)6-5-10-4-3-7-14-8-10/h3-8,11H,2,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAETWORWLEBATGI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.32
Rot. Bonds6

About 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid

2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid (PubChem CID 77061172) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
PubChem CID77061172
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1cccnc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-2-11(13(17)18)9-15-12(16)6-5-10-4-3-7-14-8-10/h3-8,11H,2,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAETWORWLEBATGI-UHFFFAOYSA-N
XLogP1.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.32
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)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
CID 77024850
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
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
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid (CID 77061172) is 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid is CCC(CNC(=O)C=Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid?
The InChIKey is AETWORWLEBATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-11(13(17)18)9-15-12(16)6-5-10-4-3-7-14-8-10/h3-8,11H,2,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid?
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid is sourced from PubChem (CID 77061172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).