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

C11H12BrFN2O4 — CID 104780103

IUPAC3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-11(19,9(16)17)5-14-10(18)15-6-2-3-8(13)7(12)4-6/h2-4,19H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyGQQHMEBWSRLLHL-UHFFFAOYSA-N
MW335.13 g/mol
LogP1.55
Rot. Bonds4

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

3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104780103) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104780103
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-11(19,9(16)17)5-14-10(18)15-6-2-3-8(13)7(12)4-6/h2-4,19H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyGQQHMEBWSRLLHL-UHFFFAOYSA-N
XLogP1.55
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
CID 104780141
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
1-(3,4-difluorophenyl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335572
3-[(5-fluoro-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 114254271
2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 122079365
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-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 104780103) is 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is GQQHMEBWSRLLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-11(19,9(16)17)5-14-10(18)15-6-2-3-8(13)7(12)4-6/h2-4,19H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 335.13 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104780103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).