3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid

C15H20BrNO3 — CID 81362189

IUPAC3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-9-6-7-10(8-11(9)16)12(18)17-15(4,5)14(2,3)13(19)20/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyGBSGJEZMHXPWIG-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.38
Rot. Bonds4

About 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid

3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 81362189) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID81362189
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-9-6-7-10(8-11(9)16)12(18)17-15(4,5)14(2,3)13(19)20/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyGBSGJEZMHXPWIG-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic 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

2,2,3-trimethyl-3-[(4-methylbenzoyl)amino]butanoic acid
CID 65261439
3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
CID 71865591
4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285495
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 114303771
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 65261885
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-3-bromo-4-methylbenzamide
CID 81476900
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid (CID 81362189) is 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid is Cc1ccc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is GBSGJEZMHXPWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9-6-7-10(8-11(9)16)12(18)17-15(4,5)14(2,3)13(19)20/h6-8H,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 81362189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).