3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid

C12H16N2O3 — CID 82329113

IUPAC3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(=O)CN(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C12H16N2O3/c1-10(15)8-14(7-4-12(16)17)9-11-2-5-13-6-3-11/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyBMYZPRWANNQMCH-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.95
Rot. Bonds7

About 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid

3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 82329113) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID82329113
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(=O)CN(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C12H16N2O3/c1-10(15)8-14(7-4-12(16)17)9-11-2-5-13-6-3-11/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyBMYZPRWANNQMCH-UHFFFAOYSA-N
XLogP0.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-oxopropyl(pyridin-4-ylmethyl)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

3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328776
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82327980
3-[ethyl(pyridin-4-ylmethyl)amino]propanehydrazide
CID 63584520
3-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329915
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
3-[2-oxopropyl(2-phenylethyl)amino]propanoic acid
CID 82329103
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323624
6-[ethyl(pyridin-4-ylmethyl)amino]hexan-3-one
CID 106801340
3-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82330460
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid (CID 82329113) is 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid is CC(=O)CN(CCC(=O)O)Cc1ccncc1.
What is the InChIKey of 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is BMYZPRWANNQMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-10(15)8-14(7-4-12(16)17)9-11-2-5-13-6-3-11/h2-3,5-6H,4,7-9H2,1H3,(H,16,17).
What are the key properties of 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid?
3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82329113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).