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

C12H18N2O6 — CID 82217174

IUPAC2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCO
InChIInChI=1S/C12H18N2O6/c1-13(6-11(18)19)5-9-12(20)10(17)4-8(7-16)14(9)2-3-15/h4,15-16,20H,2-3,5-7H2,1H3,(H,18,19)
InChIKeyCPNZGXLTHOLHLL-UHFFFAOYSA-N
MW286.28 g/mol
LogP-1.45
Rot. Bonds7

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

2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (PubChem CID 82217174) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
PubChem CID82217174
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCO
InChIInChI=1S/C12H18N2O6/c1-13(6-11(18)19)5-9-12(20)10(17)4-8(7-16)14(9)2-3-15/h4,15-16,20H,2-3,5-7H2,1H3,(H,18,19)
InChIKeyCPNZGXLTHOLHLL-UHFFFAOYSA-N
XLogP-1.45
TPSA123.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (CID 82217174) is 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCO.
What is the InChIKey of 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The InChIKey is CPNZGXLTHOLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-13(6-11(18)19)5-9-12(20)10(17)4-8(7-16)14(9)2-3-15/h4,15-16,20H,2-3,5-7H2,1H3,(H,18,19).
What are the key properties of 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid has a molecular weight of 286.28 g/mol, XLogP of -1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 82217174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).