3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid

C19H26N2O5 — CID 122001284

About 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid

3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122001284) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid
• PubChem CID: 122001284
• Molecular Formula: C19H26N2O5
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.18
• IUPAC Name: 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid
• SMILES: CCOc1cc2c(cc1C1CC1NC(=O)N(C)CCC(=O)O)OC(C)C2
• InChI: InChI=1S/C19H26N2O5/c1-4-25-17-8-12-7-11(2)26-16(12)10-14(17)13-9-15(13)20-19(24)21(3)6-5-18(22)23/h8,10-11,13,15H,4-7,9H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: IAHCJLWAGQMGKF-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid?

The IUPAC name of 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid (CID 122001284) is 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid.

What is the SMILES notation for 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid?

The canonical SMILES for 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid is CCOc1cc2c(cc1C1CC1NC(=O)N(C)CCC(=O)O)OC(C)C2.

What is the InChIKey of 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid?

The InChIKey is IAHCJLWAGQMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-25-17-8-12-7-11(2)26-16(12)10-14(17)13-9-15(13)20-19(24)21(3)6-5-18(22)23/h8,10-11,13,15H,4-7,9H2,1-3H3,(H,20,24)(H,22,23).

What are the key properties of 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid?

3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122001284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).