4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C16H17N3O3 — CID 3698276

IUPAC4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C16H17N3O3/c20-15(19-13-6-2-1-3-7-13)9-14(16(21)22)18-11-12-5-4-8-17-10-12/h1-8,10,14,18H,9,11H2,(H,19,20)(H,21,22)
InChIKeyKFOHJFGKAWVKHY-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.65
Rot. Bonds7

About 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 3698276) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID3698276
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccccc1
InChIInChI=1S/C16H17N3O3/c20-15(19-13-6-2-1-3-7-13)9-14(16(21)22)18-11-12-5-4-8-17-10-12/h1-8,10,14,18H,9,11H2,(H,19,20)(H,21,22)
InChIKeyKFOHJFGKAWVKHY-UHFFFAOYSA-N
XLogP1.65
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 3698276) is 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1ccccc1.
What is the InChIKey of 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is KFOHJFGKAWVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(19-13-6-2-1-3-7-13)9-14(16(21)22)18-11-12-5-4-8-17-10-12/h1-8,10,14,18H,9,11H2,(H,19,20)(H,21,22).
What are the key properties of 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 3698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).