3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid

C14H22N2O4 — CID 82217977

IUPAC3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid
SMILESCCC(C)n1cc(O)c(=O)cc1CN(C)CCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-10(2)16-9-13(18)12(17)7-11(16)8-15(3)6-5-14(19)20/h7,9-10,18H,4-6,8H2,1-3H3,(H,19,20)
InChIKeyIFOISPHKNQAEEB-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.43
Rot. Bonds7

About 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid

3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid (PubChem CID 82217977) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid
PubChem CID82217977
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid
SMILESCCC(C)n1cc(O)c(=O)cc1CN(C)CCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-10(2)16-9-13(18)12(17)7-11(16)8-15(3)6-5-14(19)20/h7,9-10,18H,4-6,8H2,1-3H3,(H,19,20)
InChIKeyIFOISPHKNQAEEB-UHFFFAOYSA-N
XLogP1.43
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid (CID 82217977) is 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid is CCC(C)n1cc(O)c(=O)cc1CN(C)CCC(=O)O.
What is the InChIKey of 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
The InChIKey is IFOISPHKNQAEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-10(2)16-9-13(18)12(17)7-11(16)8-15(3)6-5-14(19)20/h7,9-10,18H,4-6,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-yl-5-hydroxy-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 82217977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).