4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid

C14H19NO3 — CID 9154947

IUPAC4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C14H19NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGRCUSKVECIIUGY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.92
Rot. Bonds5

About 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid

4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid (PubChem CID 9154947) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
PubChem CID9154947
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C14H19NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGRCUSKVECIIUGY-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79019177
3-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911846
N-(2-methyl-6-propan-2-ylphenyl)-3-methylsulfanylpropanamide
CID 112789085
4-(4-methylphenyl)-N-(2-methyl-6-propan-2-ylphenyl)-4-oxobutanamide
CID 108796274
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
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3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
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N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500
4-amino-5-(2-methyl-6-propan-2-ylanilino)-5-oxopentanoic acid
CID 64895201
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
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CID 729062

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid (CID 9154947) is 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid is Cc1cccc(C(C)C)c1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid?
The InChIKey is GRCUSKVECIIUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid?
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 9154947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).