3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid

C24H20N2O5 — CID 22062809

IUPAC3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C24H20N2O5/c27-23(28)21(12-16-4-2-1-3-5-16)26-24(29)30-15-20-14-19-13-18(6-7-22(19)31-20)17-8-10-25-11-9-17/h1-11,13-14,21H,12,15H2,(H,26,29)(H,27,28)
InChIKeyTYKVIDOGYGDERL-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.42
Rot. Bonds7

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

3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid (PubChem CID 22062809) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
PubChem CID22062809
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C24H20N2O5/c27-23(28)21(12-16-4-2-1-3-5-16)26-24(29)30-15-20-14-19-13-18(6-7-22(19)31-20)17-8-10-25-11-9-17/h1-11,13-14,21H,12,15H2,(H,26,29)(H,27,28)
InChIKeyTYKVIDOGYGDERL-UHFFFAOYSA-N
XLogP4.42
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
CID 22062817
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69427618
2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 10137483

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid (CID 22062809) is 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccncc3)ccc2o1.
What is the InChIKey of 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The InChIKey is TYKVIDOGYGDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-23(28)21(12-16-4-2-1-3-5-16)26-24(29)30-15-20-14-19-13-18(6-7-22(19)31-20)17-8-10-25-11-9-17/h1-11,13-14,21H,12,15H2,(H,26,29)(H,27,28).
What are the key properties of 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid has a molecular weight of 416.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 22062809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).