3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14BrClN2O3 — CID 81280354

IUPAC3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C12H14BrClN2O3/c1-12(2,6-10(17)18)16-11(19)15-9-4-3-7(14)5-8(9)13/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBQFRJMMILMOVIA-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.48
Rot. Bonds4

About 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid

3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81280354) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81280354
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC Name3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C12H14BrClN2O3/c1-12(2,6-10(17)18)16-11(19)15-9-4-3-7(14)5-8(9)13/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBQFRJMMILMOVIA-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700627
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
N-(2-bromo-4-chlorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 81264003
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014613
(2-bromo-4-chlorophenyl)urea
CID 81003362
N-(2-bromo-4-chlorophenyl)-2-cyano-2-methylpropanamide
CID 81028368
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 81280354) is 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is BQFRJMMILMOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c1-12(2,6-10(17)18)16-11(19)15-9-4-3-7(14)5-8(9)13/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 349.61 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81280354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).