2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid

C15H16BrNO4 — CID 120686289

IUPAC2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCc1cc(Br)cc2cc(C(=O)N(C)C(C)(C)C(=O)O)oc12
InChIInChI=1S/C15H16BrNO4/c1-8-5-10(16)6-9-7-11(21-12(8)9)13(18)17(4)15(2,3)14(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyNKOZLRNWCPAXAX-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.44
Rot. Bonds3

About 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid

2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 120686289) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID120686289
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCc1cc(Br)cc2cc(C(=O)N(C)C(C)(C)C(=O)O)oc12
InChIInChI=1S/C15H16BrNO4/c1-8-5-10(16)6-9-7-11(21-12(8)9)13(18)17(4)15(2,3)14(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyNKOZLRNWCPAXAX-UHFFFAOYSA-N
XLogP3.44
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[methyl-(7-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119200468
methyl 5-bromo-7-methyl-1-benzofuran-2-carboxylate
CID 131285670
2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid
CID 107971376
3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120688689
(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115962562
1-(5-tert-butyl-7-methyl-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 65427836
3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
CID 115962521
2-[(4,5-dimethyl-1,3-oxazole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 110835201
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120689208
1-(5,7-dimethyl-1-benzofuran-2-yl)ethanone
CID 21481497
1-(7-amino-5-bromo-1-benzofuran-2-yl)ethanone
CID 84708021
6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120684556

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid (CID 120686289) is 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid is Cc1cc(Br)cc2cc(C(=O)N(C)C(C)(C)C(=O)O)oc12.
What is the InChIKey of 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is NKOZLRNWCPAXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-8-5-10(16)6-9-7-11(21-12(8)9)13(18)17(4)15(2,3)14(19)20/h5-7H,1-4H3,(H,19,20).
What are the key properties of 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid?
2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 354.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120686289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).