3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid

C13H20N2O6 — CID 82217186

IUPAC3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCO
InChIInChI=1S/C13H20N2O6/c1-14(3-2-12(19)20)7-10-13(21)11(18)6-9(8-17)15(10)4-5-16/h6,16-17,21H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyIZDZJJACVZGSKQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-1.05
Rot. Bonds8

About 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid

3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid (PubChem CID 82217186) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
PubChem CID82217186
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCO
InChIInChI=1S/C13H20N2O6/c1-14(3-2-12(19)20)7-10-13(21)11(18)6-9(8-17)15(10)4-5-16/h6,16-17,21H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyIZDZJJACVZGSKQ-UHFFFAOYSA-N
XLogP-1.05
TPSA123.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid (CID 82217186) is 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCO.
What is the InChIKey of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The InChIKey is IZDZJJACVZGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-14(3-2-12(19)20)7-10-13(21)11(18)6-9(8-17)15(10)4-5-16/h6,16-17,21H,2-5,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid has a molecular weight of 300.31 g/mol, XLogP of -1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 82217186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).