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

C25H19BrFNO5 — CID 69428647

IUPAC(2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccc(F)cc3)ccc2o1)[C@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C25H19BrFNO5/c1-32-25(31)28(21(24(29)30)12-15-2-7-19(26)8-3-15)23-14-18-13-17(6-11-22(18)33-23)16-4-9-20(27)10-5-16/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyULSKNVIUCAJXSB-OAQYLSRUSA-N
MW512.33 g/mol
LogP6.27
Rot. Bonds6

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

(2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid (PubChem CID 69428647) has the molecular formula C25H19BrFNO5 and a molecular weight of 512.33 g/mol. Its IUPAC name is (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
PubChem CID69428647
Molecular FormulaC25H19BrFNO5
Molecular Weight512.33 g/mol
Exact Mass511.04
IUPAC Name(2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccc(F)cc3)ccc2o1)[C@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C25H19BrFNO5/c1-32-25(31)28(21(24(29)30)12-15-2-7-19(26)8-3-15)23-14-18-13-17(6-11-22(18)33-23)16-4-9-20(27)10-5-16/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyULSKNVIUCAJXSB-OAQYLSRUSA-N
XLogP6.27
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-3-(4-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid
CID 69425467
(2R)-3-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
CID 69426460
(2R)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
CID 69426506
(2R)-3-(4-chlorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
CID 69428665
(2R)-3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
CID 69429208
(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
CID 69429720
(2R)-3-(3-fluorophenyl)-2-[methoxycarbonyl-(5-phenyl-1-benzofuran-2-yl)amino]propanoic acid
CID 69433231
5-Bromo-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]benzoic acid
CID 69687926
2-Bromo-6-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]benzoic acid
CID 69688677
3-(4-Fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
CID 77650821
Methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid
CID 90190882
[7-(Difluoromethyl)-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
CID 117779392

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid (CID 69428647) is (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid is COC(=O)N(c1cc2cc(-c3ccc(F)cc3)ccc2o1)[C@H](Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The InChIKey is ULSKNVIUCAJXSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H19BrFNO5/c1-32-25(31)28(21(24(29)30)12-15-2-7-19(26)8-3-15)23-14-18-13-17(6-11-22(18)33-23)16-4-9-20(27)10-5-16/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
(2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid has a molecular weight of 512.33 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 69428647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).