3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid

C12H14BrFN2O3 — CID 107601941

IUPAC3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)Nc1c(F)cccc1Br)C(C)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-6(11(17)18)7(2)15-12(19)16-10-8(13)4-3-5-9(10)14/h3-7H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyKYGJXDJMLZTGOR-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.82
Rot. Bonds4

About 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid

3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 107601941) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID107601941
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)Nc1c(F)cccc1Br)C(C)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-6(11(17)18)7(2)15-12(19)16-10-8(13)4-3-5-9(10)14/h3-7H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyKYGJXDJMLZTGOR-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic 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

2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005952
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
CID 61194064
3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 113416485
4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107600967
methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
CID 107602508
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid (CID 107601941) is 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid is CC(NC(=O)Nc1c(F)cccc1Br)C(C)C(=O)O.
What is the InChIKey of 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is KYGJXDJMLZTGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-6(11(17)18)7(2)15-12(19)16-10-8(13)4-3-5-9(10)14/h3-7H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 107601941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).