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

C26H20FNO7 — CID 12990931

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

(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 12990931) has the molecular formula C26H20FNO7 and a molecular weight of 477.44 g/mol. Its IUPAC name is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 12990931
• Molecular Formula: C26H20FNO7
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.12
• IUPAC Name: (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
• SMILES: O=C(N[C@H](Cc1ccc(F)cc1)C(=O)O)OCc1cc2cc(-c3ccc4c(c3)OCO4)ccc2o1
• InChI: InChI=1S/C26H20FNO7/c27-19-5-1-15(2-6-19)9-21(25(29)30)28-26(31)32-13-20-11-18-10-16(3-7-22(18)35-20)17-4-8-23-24(12-17)34-14-33-23/h1-8,10-12,21H,9,13-14H2,(H,28,31)(H,29,30)/t21-/m1/s1
• InChIKey: ITQYAXVBDWADJD-OAQYLSRUSA-N
• XLogP: 4.89
• TPSA: 107.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid (CID 12990931) is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid is O=C(N[C@H](Cc1ccc(F)cc1)C(=O)O)OCc1cc2cc(-c3ccc4c(c3)OCO4)ccc2o1.

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

The InChIKey is ITQYAXVBDWADJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H20FNO7/c27-19-5-1-15(2-6-19)9-21(25(29)30)28-26(31)32-13-20-11-18-10-16(3-7-22(18)35-20)17-4-8-23-24(12-17)34-14-33-23/h1-8,10-12,21H,9,13-14H2,(H,28,31)(H,29,30)/t21-/m1/s1.

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

(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 477.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 12990931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).