3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid

C30H37N3O7 — CID 90014869

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 90014869) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 90014869
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O
• InChI: InChI=1S/C30H37N3O7/c1-20(2)18-32(24(17-29(35)36)22-6-8-25-23(16-22)10-13-39-25)19-21-5-7-26(27(15-21)38-4)40-14-12-33-28(34)9-11-31(3)30(33)37/h5-9,11,15-16,20,24H,10,12-14,17-19H2,1-4H3,(H,35,36)
• InChIKey: HRBJRJICAXJECH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 112.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 90014869) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid is COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O.

What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The InChIKey is HRBJRJICAXJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-20(2)18-32(24(17-29(35)36)22-6-8-25-23(16-22)10-13-39-25)19-21-5-7-26(27(15-21)38-4)40-14-12-33-28(34)9-11-31(3)30(33)37/h5-9,11,15-16,20,24H,10,12-14,17-19H2,1-4H3,(H,35,36).

What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 90014869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).