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

C13H20N2O5 — CID 82217185

IUPAC3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
SMILESCc1cc(=O)c(O)c(CN(C)CCC(=O)O)n1CCO
InChIInChI=1S/C13H20N2O5/c1-9-7-11(17)13(20)10(15(9)5-6-16)8-14(2)4-3-12(18)19/h7,16,20H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyYUPNKUCYFOKKSW-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.24
Rot. Bonds7

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

3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid (PubChem CID 82217185) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
PubChem CID82217185
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
SMILESCc1cc(=O)c(O)c(CN(C)CCC(=O)O)n1CCO
InChIInChI=1S/C13H20N2O5/c1-9-7-11(17)13(20)10(15(9)5-6-16)8-14(2)4-3-12(18)19/h7,16,20H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyYUPNKUCYFOKKSW-UHFFFAOYSA-N
XLogP-0.24
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid (CID 82217185) is 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid is Cc1cc(=O)c(O)c(CN(C)CCC(=O)O)n1CCO.
What is the InChIKey of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The InChIKey is YUPNKUCYFOKKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-9-7-11(17)13(20)10(15(9)5-6-16)8-14(2)4-3-12(18)19/h7,16,20H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid has a molecular weight of 284.31 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-1-(2-hydroxyethyl)-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 82217185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).