3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid

C16H18BrNO5 — CID 120688689

IUPAC3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1cc2cc(Br)cc(C)c2o1
InChIInChI=1S/C16H18BrNO5/c1-9-4-11(17)5-10-6-12(23-14(9)10)15(21)18-16(2,8-22-3)7-13(19)20/h4-6H,7-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyGKQXNUYBAGQVKS-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.11
Rot. Bonds6

About 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid

3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 120688689) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
PubChem CID120688689
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1cc2cc(Br)cc(C)c2o1
InChIInChI=1S/C16H18BrNO5/c1-9-4-11(17)5-10-6-12(23-14(9)10)15(21)18-16(2,8-22-3)7-13(19)20/h4-6H,7-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyGKQXNUYBAGQVKS-UHFFFAOYSA-N
XLogP3.11
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid with MolForge

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Related Compounds

methyl 5-bromo-7-methyl-1-benzofuran-2-carboxylate
CID 131285670
3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532186
2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 120686289
3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]-4-methoxy-3-methylbutanoic acid
CID 120532266
4-methoxy-3-methyl-3-[[5-(3-propan-2-ylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 120532205
4-methoxy-3-methyl-3-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 120532284
3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-4-methoxy-3-methylbutanoic acid
CID 120532233
4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 120519414
4-methoxy-3-methyl-3-[(2-methylquinoline-8-carbonyl)amino]butanoic acid
CID 120532298
(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115962562
N-tert-butyl-7-methyl-1-benzofuran-2-carboxamide
CID 48980635
3-[(2-cyclopropyl-6-methylquinoline-4-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532251

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid (CID 120688689) is 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)c1cc2cc(Br)cc(C)c2o1.
What is the InChIKey of 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is GKQXNUYBAGQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-9-4-11(17)5-10-6-12(23-14(9)10)15(21)18-16(2,8-22-3)7-13(19)20/h4-6H,7-8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid?
3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 384.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 120688689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).