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

C13H16BrFN2O3 — CID 104780141

IUPAC2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-13(2,11(18)19)7-16-12(20)17-8-4-5-10(15)9(14)6-8/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyPUBRGYJCRGQDMJ-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.21
Rot. Bonds5

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

2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid (PubChem CID 104780141) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
PubChem CID104780141
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-13(2,11(18)19)7-16-12(20)17-8-4-5-10(15)9(14)6-8/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyPUBRGYJCRGQDMJ-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
CID 115663074
2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
N-(3-bromo-4-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 104776270
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
CID 82814647
1-(3,4-difluorophenyl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335572
2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
CID 82698311
N-(3-bromo-4-fluorophenyl)-4-(propylamino)benzamide
CID 104781544
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid (CID 104780141) is 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid is CCC(C)(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
The InChIKey is PUBRGYJCRGQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-3-13(2,11(18)19)7-16-12(20)17-8-4-5-10(15)9(14)6-8/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 104780141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).