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

C14H22N2O5 — CID 82217131

IUPAC2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCCC(C)n1c(CO)cc(=O)c(O)c1CN(C)CC(=O)O
InChIInChI=1S/C14H22N2O5/c1-4-9(2)16-10(8-17)5-12(18)14(21)11(16)6-15(3)7-13(19)20/h5,9,17,21H,4,6-8H2,1-3H3,(H,19,20)
InChIKeyFNCBWUATKOEXPJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.53
Rot. Bonds7

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

2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (PubChem CID 82217131) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
PubChem CID82217131
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCCC(C)n1c(CO)cc(=O)c(O)c1CN(C)CC(=O)O
InChIInChI=1S/C14H22N2O5/c1-4-9(2)16-10(8-17)5-12(18)14(21)11(16)6-15(3)7-13(19)20/h5,9,17,21H,4,6-8H2,1-3H3,(H,19,20)
InChIKeyFNCBWUATKOEXPJ-UHFFFAOYSA-N
XLogP0.53
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (CID 82217131) is 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is CCC(C)n1c(CO)cc(=O)c(O)c1CN(C)CC(=O)O.
What is the InChIKey of 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The InChIKey is FNCBWUATKOEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-9(2)16-10(8-17)5-12(18)14(21)11(16)6-15(3)7-13(19)20/h5,9,17,21H,4,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 82217131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).