4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid

C13H17NO4 — CID 64974001

IUPAC4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCONC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-18-14-11(15)9-13(2,12(16)17)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYMCNBGRAGJDRCQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.49
Rot. Bonds6

About 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 64974001) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID64974001
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCONC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-18-14-11(15)9-13(2,12(16)17)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYMCNBGRAGJDRCQ-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
3-ethoxy-2-methyl-2-phenylpropanoic acid
CID 174890846
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64571042
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
2-methyl-4-[methyl(2-methylpropyl)amino]-4-oxo-2-phenylbutanoic acid
CID 43437622
4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 62666942
4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437636
4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437578

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 64974001) is 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid is CCONC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is YMCNBGRAGJDRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-14-11(15)9-13(2,12(16)17)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 64974001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).