2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid

C22H20N2O4 — CID 504915

IUPAC2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccc2ncccc2c1
InChIInChI=1S/C22H20N2O4/c25-20(22(27)28)15-21(26)24(13-5-8-16-6-2-1-3-7-16)18-10-11-19-17(14-18)9-4-12-23-19/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,27,28)
InChIKeyCRZSPMZUQCCZIS-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.24
Rot. Bonds8

About 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid

2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid (PubChem CID 504915) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid
PubChem CID504915
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccc2ncccc2c1
InChIInChI=1S/C22H20N2O4/c25-20(22(27)28)15-21(26)24(13-5-8-16-6-2-1-3-7-16)18-10-11-19-17(14-18)9-4-12-23-19/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,27,28)
InChIKeyCRZSPMZUQCCZIS-UHFFFAOYSA-N
XLogP3.24
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid (CID 504915) is 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccc2ncccc2c1.
What is the InChIKey of 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid?
The InChIKey is CRZSPMZUQCCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-20(22(27)28)15-21(26)24(13-5-8-16-6-2-1-3-7-16)18-10-11-19-17(14-18)9-4-12-23-19/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,27,28).
What are the key properties of 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid?
2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoic acid is sourced from PubChem (CID 504915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).