2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid

C15H21NO3 — CID 115164929

IUPAC2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
SMILESCC(C)Cc1ccc(NC(=O)CC(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)16-14(17)9-11(3)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMPUDJIWBZISBSX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.93
Rot. Bonds6

About 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid

2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid (PubChem CID 115164929) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
PubChem CID115164929
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
SMILESCC(C)Cc1ccc(NC(=O)CC(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)16-14(17)9-11(3)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMPUDJIWBZISBSX-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic 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

3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide
CID 10115860
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid (CID 115164929) is 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid is CC(C)Cc1ccc(NC(=O)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid?
The InChIKey is MPUDJIWBZISBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)16-14(17)9-11(3)15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid?
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 115164929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).