2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid

C14H14BrNO4 — CID 119198892

IUPAC2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc2cc(Br)ccc2o1)C(=O)O
InChIInChI=1S/C14H14BrNO4/c1-3-14(2,13(18)19)16-12(17)11-7-8-6-9(15)4-5-10(8)20-11/h4-7H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUKPNHEIZIYFCIQ-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.18
Rot. Bonds4

About 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid

2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 119198892) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID119198892
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc2cc(Br)ccc2o1)C(=O)O
InChIInChI=1S/C14H14BrNO4/c1-3-14(2,13(18)19)16-12(17)11-7-8-6-9(15)4-5-10(8)20-11/h4-7H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUKPNHEIZIYFCIQ-UHFFFAOYSA-N
XLogP3.18
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119199838
N-[3-(aminomethyl)pentan-3-yl]-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119568785
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
5-amino-N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 61092001
5-bromo-N-pentyl-1-benzofuran-2-carboxamide
CID 19225268
5-bromo-N-(2,6-diethylphenyl)-1-benzofuran-2-carboxamide
CID 19225293
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
N-(3-aminobutyl)-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119494957
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 120830399
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid (CID 119198892) is 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc2cc(Br)ccc2o1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is UKPNHEIZIYFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-3-14(2,13(18)19)16-12(17)11-7-8-6-9(15)4-5-10(8)20-11/h4-7H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 340.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 119198892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).