4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid

C16H22N2O4 — CID 94960541

IUPAC4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid
SMILESC=CCN(CC=C)Cc1cc(=O)c(O)cn1CCCC(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-7-17(8-4-2)11-13-10-14(19)15(20)12-18(13)9-5-6-16(21)22/h3-4,10,12,20H,1-2,5-9,11H2,(H,21,22)
InChIKeyYBHWUSIJBXDRJC-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.59
Rot. Bonds10

About 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid

4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid (PubChem CID 94960541) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid
PubChem CID94960541
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid
SMILESC=CCN(CC=C)Cc1cc(=O)c(O)cn1CCCC(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-7-17(8-4-2)11-13-10-14(19)15(20)12-18(13)9-5-6-16(21)22/h3-4,10,12,20H,1-2,5-9,11H2,(H,21,22)
InChIKeyYBHWUSIJBXDRJC-UHFFFAOYSA-N
XLogP1.59
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic 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 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid?
The IUPAC name of 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid (CID 94960541) is 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid?
The canonical SMILES for 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid is C=CCN(CC=C)Cc1cc(=O)c(O)cn1CCCC(=O)O.
What is the InChIKey of 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid?
The InChIKey is YBHWUSIJBXDRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-7-17(8-4-2)11-13-10-14(19)15(20)12-18(13)9-5-6-16(21)22/h3-4,10,12,20H,1-2,5-9,11H2,(H,21,22).
What are the key properties of 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid?
4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[bis(prop-2-enyl)amino]methyl]-5-hydroxy-4-oxo-1-pyridinyl]butanoic acid is sourced from PubChem (CID 94960541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).