4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid

C19H21NO4 — CID 3139430

IUPAC4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
SMILESCOc1ccc(NC(=O)CC(C(=O)O)C(C)c2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-13(14-6-4-3-5-7-14)17(19(22)23)12-18(21)20-15-8-10-16(24-2)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZJYVULGZOQUTOO-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.53
Rot. Bonds7

About 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid

4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid (PubChem CID 3139430) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
PubChem CID3139430
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
SMILESCOc1ccc(NC(=O)CC(C(=O)O)C(C)c2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-13(14-6-4-3-5-7-14)17(19(22)23)12-18(21)20-15-8-10-16(24-2)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZJYVULGZOQUTOO-UHFFFAOYSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
The IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid (CID 3139430) is 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid.
What is the SMILES notation for 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
The canonical SMILES for 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid is COc1ccc(NC(=O)CC(C(=O)O)C(C)c2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
The InChIKey is ZJYVULGZOQUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(14-6-4-3-5-7-14)17(19(22)23)12-18(21)20-15-8-10-16(24-2)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid?
4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-4-oxo-2-(1-phenylethyl)butanoic acid is sourced from PubChem (CID 3139430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).