4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

C18H20N2O4 — CID 2954398

IUPAC4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C18H20N2O4/c21-15-8-6-14(7-9-15)20-17(22)12-16(18(23)24)19-11-10-13-4-2-1-3-5-13/h1-9,16,19,21H,10-12H2,(H,20,22)(H,23,24)
InChIKeyAJCHUNHYHLURST-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.01
Rot. Bonds8

About 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (PubChem CID 2954398) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
PubChem CID2954398
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(O)cc1
InChIInChI=1S/C18H20N2O4/c21-15-8-6-14(7-9-15)20-17(22)12-16(18(23)24)19-11-10-13-4-2-1-3-5-13/h1-9,16,19,21H,10-12H2,(H,20,22)(H,23,24)
InChIKeyAJCHUNHYHLURST-UHFFFAOYSA-N
XLogP2.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-phenylethylamino)butanoic acid?
The IUPAC name of 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (CID 2954398) is 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The InChIKey is AJCHUNHYHLURST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-15-8-6-14(7-9-15)20-17(22)12-16(18(23)24)19-11-10-13-4-2-1-3-5-13/h1-9,16,19,21H,10-12H2,(H,20,22)(H,23,24).
What are the key properties of 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 2954398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).