3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid

C15H21NO3 — CID 115164533

IUPAC3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid
SMILESCc1cc(C)c(N(C)C(=O)C(C)CC(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-9-6-11(3)13(7-10(9)2)16(5)15(19)12(4)8-14(17)18/h6-7,12H,8H2,1-5H3,(H,17,18)
InChIKeyUKBUOKLTJFTHKJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.69
Rot. Bonds4

About 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid

3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid (PubChem CID 115164533) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid
PubChem CID115164533
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid
SMILESCc1cc(C)c(N(C)C(=O)C(C)CC(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-9-6-11(3)13(7-10(9)2)16(5)15(19)12(4)8-14(17)18/h6-7,12H,8H2,1-5H3,(H,17,18)
InChIKeyUKBUOKLTJFTHKJ-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N,2,4,5-tetramethylanilino)butanedioic acid
CID 115144332
4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid
CID 115164539
2-amino-N-methyl-N-(2,4,5-trimethylphenyl)acetamide
CID 82492268
2-(N,2,4,5-tetramethylanilino)propanoic acid
CID 117041856
3-hydroxy-N-methyl-N-(2,4,5-trimethylphenyl)propanamide
CID 115138886
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
1,3-dimethyl-1-(2,4,5-trimethylphenyl)urea
CID 115169018
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
3-amino-N,2-dimethyl-N-(2-methyl-5-propan-2-ylphenyl)propanamide
CID 115153583
2,2,2-trifluoro-N-methyl-N-(2,4,5-trimethylphenyl)acetamide
CID 115190193
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid (CID 115164533) is 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid is Cc1cc(C)c(N(C)C(=O)C(C)CC(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid?
The InChIKey is UKBUOKLTJFTHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-6-11(3)13(7-10(9)2)16(5)15(19)12(4)8-14(17)18/h6-7,12H,8H2,1-5H3,(H,17,18).
What are the key properties of 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid?
3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid is sourced from PubChem (CID 115164533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).