2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid

C12H14N2O3 — CID 76947242

IUPAC2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cccnc1
InChIInChI=1S/C12H14N2O3/c1-9(12(16)17)14(2)11(15)6-5-10-4-3-7-13-8-10/h3-9H,1-2H3,(H,16,17)
InChIKeyHHQAQBIIQHOTFW-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.03
Rot. Bonds4

About 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid

2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid (PubChem CID 76947242) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
PubChem CID76947242
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cccnc1
InChIInChI=1S/C12H14N2O3/c1-9(12(16)17)14(2)11(15)6-5-10-4-3-7-13-8-10/h3-9H,1-2H3,(H,16,17)
InChIKeyHHQAQBIIQHOTFW-UHFFFAOYSA-N
XLogP1.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxypropyl)-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 76940045
2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
CID 76947167
4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 60825706
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
CID 69453243
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
(E)-N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701385

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid (CID 76947242) is 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)C=Cc1cccnc1.
What is the InChIKey of 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid?
The InChIKey is HHQAQBIIQHOTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(12(16)17)14(2)11(15)6-5-10-4-3-7-13-8-10/h3-9H,1-2H3,(H,16,17).
What are the key properties of 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid?
2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 76947242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).