3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid

C14H22N2O5 — CID 82218798

IUPAC3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
SMILESCCC(CO)n1cc(O)c(=O)cc1CN(C)CCC(=O)O
InChIInChI=1S/C14H22N2O5/c1-3-10(9-17)16-8-13(19)12(18)6-11(16)7-15(2)5-4-14(20)21/h6,8,10,17,19H,3-5,7,9H2,1-2H3,(H,20,21)
InChIKeyPFIHNIVLFVKGHQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.40
Rot. Bonds8

About 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid

3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid (PubChem CID 82218798) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
PubChem CID82218798
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid
SMILESCCC(CO)n1cc(O)c(=O)cc1CN(C)CCC(=O)O
InChIInChI=1S/C14H22N2O5/c1-3-10(9-17)16-8-13(19)12(18)6-11(16)7-15(2)5-4-14(20)21/h6,8,10,17,19H,3-5,7,9H2,1-2H3,(H,20,21)
InChIKeyPFIHNIVLFVKGHQ-UHFFFAOYSA-N
XLogP0.40
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid (CID 82218798) is 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid is CCC(CO)n1cc(O)c(=O)cc1CN(C)CCC(=O)O.
What is the InChIKey of 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
The InChIKey is PFIHNIVLFVKGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-3-10(9-17)16-8-13(19)12(18)6-11(16)7-15(2)5-4-14(20)21/h6,8,10,17,19H,3-5,7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid?
3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-hydroxy-1-(1-hydroxybutan-2-yl)-4-oxo-2-pyridinyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 82218798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).