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

C13H20N2O6 — CID 82217203

IUPAC2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCCO
InChIInChI=1S/C13H20N2O6/c1-14(7-12(19)20)6-10-13(21)11(18)5-9(8-17)15(10)3-2-4-16/h5,16-17,21H,2-4,6-8H2,1H3,(H,19,20)
InChIKeyRIXPRMRGMMVIIJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-1.05
Rot. Bonds8

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

2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (PubChem CID 82217203) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
PubChem CID82217203
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCCO
InChIInChI=1S/C13H20N2O6/c1-14(7-12(19)20)6-10-13(21)11(18)5-9(8-17)15(10)3-2-4-16/h5,16-17,21H,2-4,6-8H2,1H3,(H,19,20)
InChIKeyRIXPRMRGMMVIIJ-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 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (CID 82217203) is 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1c(O)c(=O)cc(CO)n1CCCO.
What is the InChIKey of 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The InChIKey is RIXPRMRGMMVIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-14(7-12(19)20)6-10-13(21)11(18)5-9(8-17)15(10)3-2-4-16/h5,16-17,21H,2-4,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic 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 2-[[3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 82217203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).