2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid

C12H14BrFN2O3 — CID 115181116

IUPAC2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CC(N)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-16(11(17)5-10(15)12(18)19)6-7-4-8(13)2-3-9(7)14/h2-4,10H,5-6,15H2,1H3,(H,18,19)
InChIKeyXIUMWJGDGUAIAD-UHFFFAOYSA-N
MW333.16 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid

2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid (PubChem CID 115181116) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
PubChem CID115181116
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CC(N)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-16(11(17)5-10(15)12(18)19)6-7-4-8(13)2-3-9(7)14/h2-4,10H,5-6,15H2,1H3,(H,18,19)
InChIKeyXIUMWJGDGUAIAD-UHFFFAOYSA-N
XLogP1.35
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-piperidin-4-ylbutanamide;hydrochloride
CID 119764793
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180686
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid (CID 115181116) is 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cc(Br)ccc1F)C(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is XIUMWJGDGUAIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-16(11(17)5-10(15)12(18)19)6-7-4-8(13)2-3-9(7)14/h2-4,10H,5-6,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 333.16 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).