2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

C18H23NO4 — CID 122126237

IUPAC2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1coc2cc(C)c(C)cc12)C(=O)O
InChIInChI=1S/C18H23NO4/c1-5-18(6-2,17(21)22)10-19-16(20)14-9-23-15-8-12(4)11(3)7-13(14)15/h7-9H,5-6,10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyMVTDVYXFHGSKKF-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.67
Rot. Bonds6

About 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 122126237) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID122126237
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1coc2cc(C)c(C)cc12)C(=O)O
InChIInChI=1S/C18H23NO4/c1-5-18(6-2,17(21)22)10-19-16(20)14-9-23-15-8-12(4)11(3)7-13(14)15/h7-9H,5-6,10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyMVTDVYXFHGSKKF-UHFFFAOYSA-N
XLogP3.67
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 122126237) is 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1coc2cc(C)c(C)cc12)C(=O)O.
What is the InChIKey of 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is MVTDVYXFHGSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-18(6-2,17(21)22)10-19-16(20)14-9-23-15-8-12(4)11(3)7-13(14)15/h7-9H,5-6,10H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,6-dimethyl-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122126237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).