2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

C16H20BrNO4 — CID 120533307

IUPAC2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C16H20BrNO4/c1-3-16(4-2,15(20)21)9-18-14(19)12-8-22-13-6-5-10(17)7-11(12)13/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGGRJTPOXHLQHNG-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.93
Rot. Bonds6

About 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533307) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID120533307
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C16H20BrNO4/c1-3-16(4-2,15(20)21)9-18-14(19)12-8-22-13-6-5-10(17)7-11(12)13/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGGRJTPOXHLQHNG-UHFFFAOYSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 120533307) is 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1COc2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is GGRJTPOXHLQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-3-16(4-2,15(20)21)9-18-14(19)12-8-22-13-6-5-10(17)7-11(12)13/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 370.24 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).