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

C16H17N3O4 — CID 15991252

IUPAC4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C16H17N3O4/c20-13-5-3-12(4-6-13)19-15(21)8-14(16(22)23)18-10-11-2-1-7-17-9-11/h1-7,9,14,18,20H,8,10H2,(H,19,21)(H,22,23)
InChIKeyDFMMSJMUYTWZMD-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.36
Rot. Bonds7

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

4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 15991252) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID15991252
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C16H17N3O4/c20-13-5-3-12(4-6-13)19-15(21)8-14(16(22)23)18-10-11-2-1-7-17-9-11/h1-7,9,14,18,20H,8,10H2,(H,19,21)(H,22,23)
InChIKeyDFMMSJMUYTWZMD-UHFFFAOYSA-N
XLogP1.36
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 15991252) is 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is DFMMSJMUYTWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-13-5-3-12(4-6-13)19-15(21)8-14(16(22)23)18-10-11-2-1-7-17-9-11/h1-7,9,14,18,20H,8,10H2,(H,19,21)(H,22,23).
What are the key properties of 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 15991252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).