(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid

C26H19FN2O5 — CID 69428543

About (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid

(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 69428543) has the molecular formula C26H19FN2O5 and a molecular weight of 458.45 g/mol. Its IUPAC name is (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 69428543
• Molecular Formula: C26H19FN2O5
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.13
• IUPAC Name: (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
• SMILES: N#Cc1cccc(-c2ccc3oc(COC(=O)N[C@H](Cc4ccc(F)cc4)C(=O)O)cc3c2)c1
• InChI: InChI=1S/C26H19FN2O5/c27-21-7-4-16(5-8-21)11-23(25(30)31)29-26(32)33-15-22-13-20-12-19(6-9-24(20)34-22)18-3-1-2-17(10-18)14-28/h1-10,12-13,23H,11,15H2,(H,29,32)(H,30,31)/t23-/m1/s1
• InChIKey: UGKSJTPCCDTSHM-HSZRJFAPSA-N
• XLogP: 5.03
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?

The IUPAC name of (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid (CID 69428543) is (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid is N#Cc1cccc(-c2ccc3oc(COC(=O)N[C@H](Cc4ccc(F)cc4)C(=O)O)cc3c2)c1.

What is the InChIKey of (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?

The InChIKey is UGKSJTPCCDTSHM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H19FN2O5/c27-21-7-4-16(5-8-21)11-23(25(30)31)29-26(32)33-15-22-13-20-12-19(6-9-24(20)34-22)18-3-1-2-17(10-18)14-28/h1-10,12-13,23H,11,15H2,(H,29,32)(H,30,31)/t23-/m1/s1.

What are the key properties of (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?

(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 458.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 69428543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).