(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

C25H19F2NO5 — CID 69429127

IUPAC(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3cc(F)ccc3F)ccc2o1
InChIInChI=1S/C25H19F2NO5/c26-18-7-8-21(27)20(13-18)16-6-9-23-17(11-16)12-19(33-23)14-32-25(31)28-22(24(29)30)10-15-4-2-1-3-5-15/h1-9,11-13,22H,10,14H2,(H,28,31)(H,29,30)/t22-/m1/s1
InChIKeyZNYOCNXOJMQYLO-JOCHJYFZSA-N
MW451.43 g/mol
LogP5.30
Rot. Bonds7

About (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 69429127) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID69429127
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3cc(F)ccc3F)ccc2o1
InChIInChI=1S/C25H19F2NO5/c26-18-7-8-21(27)20(13-18)16-6-9-23-17(11-16)12-19(33-23)14-32-25(31)28-22(24(29)30)10-15-4-2-1-3-5-15/h1-9,11-13,22H,10,14H2,(H,28,31)(H,29,30)/t22-/m1/s1
InChIKeyZNYOCNXOJMQYLO-JOCHJYFZSA-N
XLogP5.30
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69427618
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 12990931
2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (CID 69429127) is (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3cc(F)ccc3F)ccc2o1.
What is the InChIKey of (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is ZNYOCNXOJMQYLO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F2NO5/c26-18-7-8-21(27)20(13-18)16-6-9-23-17(11-16)12-19(33-23)14-32-25(31)28-22(24(29)30)10-15-4-2-1-3-5-15/h1-9,11-13,22H,10,14H2,(H,28,31)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 451.43 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69429127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).