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

C29H35N3O7 — CID 90014675

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]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-propylamino]propanoic acid (PubChem CID 90014675) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 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-propylamino]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-propylamino]propanoic acid
• PubChem CID: 90014675
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• 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-propylamino]propanoic acid
• SMILES: CCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H35N3O7/c1-4-11-31(23(18-28(34)35)21-6-8-24-22(17-21)10-14-38-24)19-20-5-7-25(26(16-20)37-3)39-15-13-32-27(33)9-12-30(2)29(32)36/h5-9,12,16-17,23H,4,10-11,13-15,18-19H2,1-3H3,(H,34,35)
• InChIKey: UBTJJMAEKKFQTE-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 112.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.00
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-propylamino]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-propylamino]propanoic acid (CID 90014675) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]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-propylamino]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-propylamino]propanoic acid is CCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc2c(c1)CCO2.

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-propylamino]propanoic acid?

The InChIKey is UBTJJMAEKKFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-4-11-31(23(18-28(34)35)21-6-8-24-22(17-21)10-14-38-24)19-20-5-7-25(26(16-20)37-3)39-15-13-32-27(33)9-12-30(2)29(32)36/h5-9,12,16-17,23H,4,10-11,13-15,18-19H2,1-3H3,(H,34,35).

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-propylamino]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-propylamino]propanoic acid has a molecular weight of 537.61 g/mol, XLogP of 3.00, 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-propylamino]propanoic acid is sourced from PubChem (CID 90014675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).