4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid

C11H12ClNO3 — CID 158632529

IUPAC4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid
SMILES[2H]C([2H])(C(=O)c1ccc(Cl)cc1N)C(C)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-6(11(15)16)4-10(14)8-3-2-7(12)5-9(8)13/h2-3,5-6H,4,13H2,1H3,(H,15,16)/i4D2
InChIKeyWKQZHTAXVFLGMX-APZFVMQVSA-N
MW243.69 g/mol
LogP2.22
Rot. Bonds4

About 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid

4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid (PubChem CID 158632529) has the molecular formula C11H12ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid
PubChem CID158632529
Molecular FormulaC11H12ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.06
IUPAC Name4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid
SMILES[2H]C([2H])(C(=O)c1ccc(Cl)cc1N)C(C)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-6(11(15)16)4-10(14)8-3-2-7(12)5-9(8)13/h2-3,5-6H,4,13H2,1H3,(H,15,16)/i4D2
InChIKeyWKQZHTAXVFLGMX-APZFVMQVSA-N
XLogP2.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
2-amino-1-(2-amino-4-chlorophenyl)propan-1-one
CID 105451868
1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
bis(2-amino-4-chlorophenyl)methanone
CID 15130044
1-(2-amino-4-chlorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 64915581
1-(2-amino-4-chlorophenyl)-3-phenylpropan-1-one
CID 64914807
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
2-amino-4-chloro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62334921
propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
2-amino-4-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61476340

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid (CID 158632529) is 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid is [2H]C([2H])(C(=O)c1ccc(Cl)cc1N)C(C)C(=O)O.
What is the InChIKey of 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid?
The InChIKey is WKQZHTAXVFLGMX-APZFVMQVSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-6(11(15)16)4-10(14)8-3-2-7(12)5-9(8)13/h2-3,5-6H,4,13H2,1H3,(H,15,16)/i4D2.
What are the key properties of 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid?
4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid has a molecular weight of 243.69 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158632529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).