2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid

C26H21NO6 — CID 22062796

IUPAC2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(C(=O)c3ccccc3)ccc2o1
InChIInChI=1S/C26H21NO6/c28-24(18-9-5-2-6-10-18)19-11-12-23-20(14-19)15-21(33-23)16-32-26(31)27-22(25(29)30)13-17-7-3-1-4-8-17/h1-12,14-15,22H,13,16H2,(H,27,31)(H,29,30)
InChIKeyVTKJBULYKNDHSP-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.59
Rot. Bonds8

About 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid

2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 22062796) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID22062796
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(C(=O)c3ccccc3)ccc2o1
InChIInChI=1S/C26H21NO6/c28-24(18-9-5-2-6-10-18)19-11-12-23-20(14-19)15-21(33-23)16-32-26(31)27-22(25(29)30)13-17-7-3-1-4-8-17/h1-12,14-15,22H,13,16H2,(H,27,31)(H,29,30)
InChIKeyVTKJBULYKNDHSP-UHFFFAOYSA-N
XLogP4.59
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 10137483
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 12990931
(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69427618

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid (CID 22062796) is 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(C(=O)c3ccccc3)ccc2o1.
What is the InChIKey of 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is VTKJBULYKNDHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c28-24(18-9-5-2-6-10-18)19-11-12-23-20(14-19)15-21(33-23)16-32-26(31)27-22(25(29)30)13-17-7-3-1-4-8-17/h1-12,14-15,22H,13,16H2,(H,27,31)(H,29,30).
What are the key properties of 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 443.46 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22062796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).