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

C18H21NO4 — CID 119199364

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

2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 119199364) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid
• PubChem CID: 119199364
• Molecular Formula: C18H21NO4
• Molecular Weight: 315.37 g/mol
• Exact Mass: 315.15
• IUPAC Name: 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid
• SMILES: CCC(C)(NC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)O
• InChI: InChI=1S/C18H21NO4/c1-3-18(2,17(21)22)19-16(20)9-13-10-23-15-8-12-6-4-5-11(12)7-14(13)15/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: BDVFMVLUGSITPY-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.37
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid (CID 119199364) is 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid.

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

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

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

The InChIKey is BDVFMVLUGSITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-18(2,17(21)22)19-16(20)9-13-10-23-15-8-12-6-4-5-11(12)7-14(13)15/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22).

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

2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).