3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid

C17H19NO4 — CID 119237147

About 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid

3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 119237147) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid
• PubChem CID: 119237147
• Molecular Formula: C17H19NO4
• Molecular Weight: 301.34 g/mol
• Exact Mass: 301.13
• IUPAC Name: 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid
• SMILES: CC(CNC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-10(17(20)21)8-18-16(19)7-13-9-22-15-6-12-4-2-3-11(12)5-14(13)15/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: YSJIHIAZANMOFM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.34
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid?

The IUPAC name of 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid (CID 119237147) is 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid?

The canonical SMILES for 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)O.

What is the InChIKey of 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid?

The InChIKey is YSJIHIAZANMOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10(17(20)21)8-18-16(19)7-13-9-22-15-6-12-4-2-3-11(12)5-14(13)15/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,19)(H,20,21).

What are the key properties of 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid?

3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).