3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H29NO6 — CID 170883092

About 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170883092) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170883092
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCOc1cc2c(cc1CC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)OC(C)C2
• InChI: InChI=1S/C29H29NO6/c1-3-34-26-14-18-12-17(2)36-27(18)15-19(26)13-25(28(31)32)30-29(33)35-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14-15,17,24-25H,3,12-13,16H2,1-2H3,(H,30,33)(H,31,32)
• InChIKey: INUXUOJCVZUEQA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170883092) is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOc1cc2c(cc1CC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)OC(C)C2.

What is the InChIKey of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is INUXUOJCVZUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-3-34-26-14-18-12-17(2)36-27(18)15-19(26)13-25(28(31)32)30-29(33)35-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14-15,17,24-25H,3,12-13,16H2,1-2H3,(H,30,33)(H,31,32).

What are the key properties of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 487.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170883092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).