3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid

C17H18BrNO5 — CID 122146454

IUPAC3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cc2cc(Br)ccc2o1)C1CCOCC1
InChIInChI=1S/C17H18BrNO5/c18-12-1-2-14-11(9-12)10-15(24-14)17(22)19(6-3-16(20)21)13-4-7-23-8-5-13/h1-2,9-10,13H,3-8H2,(H,20,21)
InChIKeyWVMBYMAISLJAQD-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.29
Rot. Bonds5

About 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146454) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID122146454
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cc2cc(Br)ccc2o1)C1CCOCC1
InChIInChI=1S/C17H18BrNO5/c18-12-1-2-14-11(9-12)10-15(24-14)17(22)19(6-3-16(20)21)13-4-7-23-8-5-13/h1-2,9-10,13H,3-8H2,(H,20,21)
InChIKeyWVMBYMAISLJAQD-UHFFFAOYSA-N
XLogP3.29
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 122146454) is 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1cc2cc(Br)ccc2o1)C1CCOCC1.
What is the InChIKey of 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is WVMBYMAISLJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5/c18-12-1-2-14-11(9-12)10-15(24-14)17(22)19(6-3-16(20)21)13-4-7-23-8-5-13/h1-2,9-10,13H,3-8H2,(H,20,21).
What are the key properties of 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 396.24 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).