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

C25H19F2NO5 — CID 69429208

IUPAC(2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccccc3F)ccc2o1)[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H19F2NO5/c1-32-25(31)28(21(24(29)30)12-15-6-9-18(26)10-7-15)23-14-17-13-16(8-11-22(17)33-23)19-4-2-3-5-20(19)27/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyOAMPORPOBQTNQW-OAQYLSRUSA-N
MW451.43 g/mol
LogP5.65
Rot. Bonds6

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

(2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid (PubChem CID 69429208) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
PubChem CID69429208
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name(2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccccc3F)ccc2o1)[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H19F2NO5/c1-32-25(31)28(21(24(29)30)12-15-6-9-18(26)10-7-15)23-14-17-13-16(8-11-22(17)33-23)19-4-2-3-5-20(19)27/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyOAMPORPOBQTNQW-OAQYLSRUSA-N
XLogP5.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid (CID 69429208) is (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid is COC(=O)N(c1cc2cc(-c3ccccc3F)ccc2o1)[C@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The InChIKey is OAMPORPOBQTNQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H19F2NO5/c1-32-25(31)28(21(24(29)30)12-15-6-9-18(26)10-7-15)23-14-17-13-16(8-11-22(17)33-23)19-4-2-3-5-20(19)27/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
(2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid has a molecular weight of 451.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 69429208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).