3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid

C14H19BrN2O3 — CID 114901066

IUPAC3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1cc(Br)ccc1C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-13(2,12(19)20)14(3,4)17-10-7-8(15)5-6-9(10)11(16)18/h5-7,17H,1-4H3,(H2,16,18)(H,19,20)
InChIKeyCZMJCTVTUDSFPM-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.85
Rot. Bonds5

About 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid

3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid (PubChem CID 114901066) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
PubChem CID114901066
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1cc(Br)ccc1C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-13(2,12(19)20)14(3,4)17-10-7-8(15)5-6-9(10)11(16)18/h5-7,17H,1-4H3,(H2,16,18)(H,19,20)
InChIKeyCZMJCTVTUDSFPM-UHFFFAOYSA-N
XLogP2.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromo-2-carbamoylanilino)-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

3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114901152
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
CID 114901144
2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
CID 114905562
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide
CID 114906872
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid (CID 114901066) is 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid is CC(C)(Nc1cc(Br)ccc1C(N)=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid?
The InChIKey is CZMJCTVTUDSFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-13(2,12(19)20)14(3,4)17-10-7-8(15)5-6-9(10)11(16)18/h5-7,17H,1-4H3,(H2,16,18)(H,19,20).
What are the key properties of 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid?
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 114901066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).