2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid

C17H28N2O4 — CID 82218096

IUPAC2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid
SMILESCCCCN(CCCC)Cc1cc(=O)c(O)cn1C(C)C(=O)O
InChIInChI=1S/C17H28N2O4/c1-4-6-8-18(9-7-5-2)11-14-10-15(20)16(21)12-19(14)13(3)17(22)23/h10,12-13,21H,4-9,11H2,1-3H3,(H,22,23)
InChIKeyXHOOAKMFUJUSCL-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.60
Rot. Bonds10

About 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid

2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid (PubChem CID 82218096) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid
PubChem CID82218096
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid
SMILESCCCCN(CCCC)Cc1cc(=O)c(O)cn1C(C)C(=O)O
InChIInChI=1S/C17H28N2O4/c1-4-6-8-18(9-7-5-2)11-14-10-15(20)16(21)12-19(14)13(3)17(22)23/h10,12-13,21H,4-9,11H2,1-3H3,(H,22,23)
InChIKeyXHOOAKMFUJUSCL-UHFFFAOYSA-N
XLogP2.60
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid (CID 82218096) is 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid is CCCCN(CCCC)Cc1cc(=O)c(O)cn1C(C)C(=O)O.
What is the InChIKey of 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
The InChIKey is XHOOAKMFUJUSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-4-6-8-18(9-7-5-2)11-14-10-15(20)16(21)12-19(14)13(3)17(22)23/h10,12-13,21H,4-9,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dibutylamino)methyl]-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 82218096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).