4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

C10H12N2O3 — CID 756930

IUPAC4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccccn1
InChIInChI=1S/C10H12N2O3/c13-9(4-5-10(14)15)12-7-8-3-1-2-6-11-8/h1-3,6H,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyUVHYYLVLIGICES-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.56
Rot. Bonds5

About 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid

4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 756930) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID756930
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccccn1
InChIInChI=1S/C10H12N2O3/c13-9(4-5-10(14)15)12-7-8-3-1-2-6-11-8/h1-3,6H,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyUVHYYLVLIGICES-UHFFFAOYSA-N
XLogP0.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid (CID 756930) is 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is O=C(O)CCC(=O)NCc1ccccn1.
What is the InChIKey of 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is UVHYYLVLIGICES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c13-9(4-5-10(14)15)12-7-8-3-1-2-6-11-8/h1-3,6H,4-5,7H2,(H,12,13)(H,14,15).
What are the key properties of 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid?
4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 756930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).