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

C25H20FNO5 — CID 69425467

IUPAC(2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccccc3)ccc2o1)[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H20FNO5/c1-31-25(30)27(21(24(28)29)13-16-7-10-20(26)11-8-16)23-15-19-14-18(9-12-22(19)32-23)17-5-3-2-4-6-17/h2-12,14-15,21H,13H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyPDAPNKDSVNLLSR-OAQYLSRUSA-N
MW433.44 g/mol
LogP5.51
Rot. Bonds6

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

(2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid (PubChem CID 69425467) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid
PubChem CID69425467
Molecular FormulaC25H20FNO5
Molecular Weight433.44 g/mol
Exact Mass433.13
IUPAC Name(2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccccc3)ccc2o1)[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H20FNO5/c1-31-25(30)27(21(24(28)29)13-16-7-10-20(26)11-8-16)23-15-19-14-18(9-12-22(19)32-23)17-5-3-2-4-6-17/h2-12,14-15,21H,13H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyPDAPNKDSVNLLSR-OAQYLSRUSA-N
XLogP5.51
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid (CID 69425467) is (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid is COC(=O)N(c1cc2cc(-c3ccccc3)ccc2o1)[C@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid?
The InChIKey is PDAPNKDSVNLLSR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20FNO5/c1-31-25(30)27(21(24(28)29)13-16-7-10-20(26)11-8-16)23-15-19-14-18(9-12-22(19)32-23)17-5-3-2-4-6-17/h2-12,14-15,21H,13H2,1H3,(H,28,29)/t21-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid?
(2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid has a molecular weight of 433.44 g/mol, XLogP of 5.51, 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-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid is sourced from PubChem (CID 69425467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).