4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid

C15H21NO4 — CID 82322357

IUPAC4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)C(CC(=O)O)NCCOC)cc1
InChIInChI=1S/C15H21NO4/c1-3-11-4-6-12(7-5-11)15(19)13(10-14(17)18)16-8-9-20-2/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyQVMGXOCZVLCMPB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.51
Rot. Bonds9

About 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid

4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid (PubChem CID 82322357) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
PubChem CID82322357
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)C(CC(=O)O)NCCOC)cc1
InChIInChI=1S/C15H21NO4/c1-3-11-4-6-12(7-5-11)15(19)13(10-14(17)18)16-8-9-20-2/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyQVMGXOCZVLCMPB-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322430
1-(4-ethylphenyl)-2-(2-methoxyethylamino)propan-1-one
CID 82100246
3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid
CID 82322343
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
2-amino-1-(4-ethylphenyl)-4-methoxybutan-1-one
CID 116567442
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid (CID 82322357) is 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid is CCc1ccc(C(=O)C(CC(=O)O)NCCOC)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
The InChIKey is QVMGXOCZVLCMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-11-4-6-12(7-5-11)15(19)13(10-14(17)18)16-8-9-20-2/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).