2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid

C13H20N2O3 — CID 175327144

IUPAC2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cccc(CCN)c1=O
InChIInChI=1S/C13H20N2O3/c1-9(2)8-11(13(17)18)15-7-3-4-10(5-6-14)12(15)16/h3-4,7,9,11H,5-6,8,14H2,1-2H3,(H,17,18)
InChIKeyJWPYKENOLGYHPN-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.02
Rot. Bonds6

About 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid

2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid (PubChem CID 175327144) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid
PubChem CID175327144
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cccc(CCN)c1=O
InChIInChI=1S/C13H20N2O3/c1-9(2)8-11(13(17)18)15-7-3-4-10(5-6-14)12(15)16/h3-4,7,9,11H,5-6,8,14H2,1-2H3,(H,17,18)
InChIKeyJWPYKENOLGYHPN-UHFFFAOYSA-N
XLogP1.02
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid (CID 175327144) is 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1cccc(CCN)c1=O.
What is the InChIKey of 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The InChIKey is JWPYKENOLGYHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)8-11(13(17)18)15-7-3-4-10(5-6-14)12(15)16/h3-4,7,9,11H,5-6,8,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 175327144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).