4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid

C11H13NO3 — CID 15111552

IUPAC4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1cccc(N)c1
InChIInChI=1S/C11H13NO3/c1-7(5-10(13)14)11(15)8-3-2-4-9(12)6-8/h2-4,6-7H,5,12H2,1H3,(H,13,14)
InChIKeyZLNBZCCWGIKDGQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.56
Rot. Bonds4

About 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid

4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 15111552) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
PubChem CID15111552
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1cccc(N)c1
InChIInChI=1S/C11H13NO3/c1-7(5-10(13)14)11(15)8-3-2-4-9(12)6-8/h2-4,6-7H,5,12H2,1H3,(H,13,14)
InChIKeyZLNBZCCWGIKDGQ-UHFFFAOYSA-N
XLogP1.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 53235046
1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride
CID 20528448
1-(3-aminophenyl)-2,2-dichloroethanone
CID 45081008
4-(3-aminophenyl)-4-oxo-N-propan-2-ylbutanamide
CID 94262244
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid
CID 155231411
3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116918330
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid (CID 15111552) is 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1cccc(N)c1.
What is the InChIKey of 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is ZLNBZCCWGIKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(5-10(13)14)11(15)8-3-2-4-9(12)6-8/h2-4,6-7H,5,12H2,1H3,(H,13,14).
What are the key properties of 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid?
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 15111552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).