(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

C25H20FNO5 — CID 69427394

About (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 69427394) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
• PubChem CID: 69427394
• Molecular Formula: C25H20FNO5
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.13
• IUPAC Name: (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
• SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccccc3F)ccc2o1
• InChI: InChI=1S/C25H20FNO5/c26-21-9-5-4-8-20(21)17-10-11-23-18(13-17)14-19(32-23)15-31-25(30)27-22(24(28)29)12-16-6-2-1-3-7-16/h1-11,13-14,22H,12,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
• InChIKey: LRZVDAWPTCGCCL-JOCHJYFZSA-N
• XLogP: 5.16
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (CID 69427394) is (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccccc3F)ccc2o1.

What is the InChIKey of (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?

The InChIKey is LRZVDAWPTCGCCL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20FNO5/c26-21-9-5-4-8-20(21)17-10-11-23-18(13-17)14-19(32-23)15-31-25(30)27-22(24(28)29)12-16-6-2-1-3-7-16/h1-11,13-14,22H,12,15H2,(H,27,30)(H,28,29)/t22-/m1/s1.

What are the key properties of (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?

(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 433.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69427394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).