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

C15H20N2O5 — CID 122075038

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

3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid (PubChem CID 122075038) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid
• PubChem CID: 122075038
• Molecular Formula: C15H20N2O5
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.14
• IUPAC Name: 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid
• SMILES: CCOc1cc2c(cc1NC(=O)NCCC(=O)O)OC(C)C2
• InChI: InChI=1S/C15H20N2O5/c1-3-21-13-7-10-6-9(2)22-12(10)8-11(13)17-15(20)16-5-4-14(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20)
• InChIKey: FZYJUVYRWFGYKK-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.33
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid (CID 122075038) is 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid.

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

The canonical SMILES for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid is CCOc1cc2c(cc1NC(=O)NCCC(=O)O)OC(C)C2.

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

The InChIKey is FZYJUVYRWFGYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-21-13-7-10-6-9(2)22-12(10)8-11(13)17-15(20)16-5-4-14(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20).

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

3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122075038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).