2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H13BrF2N2O3 — CID 102854452

IUPAC2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)Nc1cc(Br)c(F)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C12H13BrF2N2O3/c1-12(2,10(18)19)17(3)11(20)16-9-4-6(13)7(14)5-8(9)15/h4-5H,1-3H3,(H,16,20)(H,18,19)
InChIKeyBGSNZVWWBIKPCA-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.05
Rot. Bonds3

About 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 102854452) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID102854452
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC Name2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)Nc1cc(Br)c(F)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C12H13BrF2N2O3/c1-12(2,10(18)19)17(3)11(20)16-9-4-6(13)7(14)5-8(9)15/h4-5H,1-3H3,(H,16,20)(H,18,19)
InChIKeyBGSNZVWWBIKPCA-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62822125
2-[(2-bromo-4-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114260802
2-[(2-bromo-5-iodophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114260774
3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 99827353
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820934
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82819422
2-[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62822492
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
2-amino-N-(5-bromo-2,4-difluorophenyl)-2-methylpentanamide
CID 102853754
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 102854452) is 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)Nc1cc(Br)c(F)cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BGSNZVWWBIKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c1-12(2,10(18)19)17(3)11(20)16-9-4-6(13)7(14)5-8(9)15/h4-5H,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 351.15 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 102854452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).