3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid

C12H13BrFNO3 — CID 64672122

IUPAC3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-12(2,6-10(16)17)15-11(18)8-5-7(14)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyKWULFAOLLNDRDC-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.57
Rot. Bonds4

About 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid

3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64672122) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID64672122
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-12(2,6-10(16)17)15-11(18)8-5-7(14)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyKWULFAOLLNDRDC-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(2-bromo-5-fluorobenzoyl)amino]-3-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-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103
3-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 115298547
2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 61262982
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-4-fluorobenzamide
CID 104579471
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150
N-(1-bromo-2-methylpropan-2-yl)-2,4-difluorobenzamide
CID 114308135
2-bromo-N-(1-bromo-2-methylpropan-2-yl)-5-methylbenzamide
CID 114308205

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid (CID 64672122) is 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is KWULFAOLLNDRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-12(2,6-10(16)17)15-11(18)8-5-7(14)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid?
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).