3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid

C12H18N2O5 — CID 21022691

IUPAC3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid
SMILESCc1c(C)c(O)n(CCC(=O)O)c(=O)c1NCCO
InChIInChI=1S/C12H18N2O5/c1-7-8(2)11(18)14(5-3-9(16)17)12(19)10(7)13-4-6-15/h13,15,18H,3-6H2,1-2H3,(H,16,17)
InChIKeyYTJRDEFHOLWMIN-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.05
Rot. Bonds6

About 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid

3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid (PubChem CID 21022691) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid
PubChem CID21022691
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid
SMILESCc1c(C)c(O)n(CCC(=O)O)c(=O)c1NCCO
InChIInChI=1S/C12H18N2O5/c1-7-8(2)11(18)14(5-3-9(16)17)12(19)10(7)13-4-6-15/h13,15,18H,3-6H2,1-2H3,(H,16,17)
InChIKeyYTJRDEFHOLWMIN-UHFFFAOYSA-N
XLogP0.05
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3,4-Trimethyl-5-(methylamino)-6-oxo-1-pyridinyl]acetic acid
CID 20709858
6-Hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801688

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid (CID 21022691) is 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid is Cc1c(C)c(O)n(CCC(=O)O)c(=O)c1NCCO.
What is the InChIKey of 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid?
The InChIKey is YTJRDEFHOLWMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-7-8(2)11(18)14(5-3-9(16)17)12(19)10(7)13-4-6-15/h13,15,18H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid?
3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 21022691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).