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

C11H12BrFN2O3 — CID 104780150

IUPAC3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6(10(16)17)5-14-11(18)15-7-2-3-9(13)8(12)4-7/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQGYQDHYBWUVOKB-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.43
Rot. Bonds4

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

3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 104780150) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID104780150
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6(10(16)17)5-14-11(18)15-7-2-3-9(13)8(12)4-7/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQGYQDHYBWUVOKB-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
N-(3-bromo-4-fluorophenyl)-2-methyl-3-(methylamino)propanamide
CID 115738288
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
CID 104780141
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid (CID 104780150) is 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is QGYQDHYBWUVOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-6(10(16)17)5-14-11(18)15-7-2-3-9(13)8(12)4-7/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid?
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 319.13 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 104780150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).