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

C26H23NO5 — CID 10137483

IUPAC2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1ccc2oc(Cc3ccccc3)cc2c1
InChIInChI=1S/C26H23NO5/c28-25(29)23(15-19-9-5-2-6-10-19)27-26(30)31-17-20-11-12-24-21(13-20)16-22(32-24)14-18-7-3-1-4-8-18/h1-13,16,23H,14-15,17H2,(H,27,30)(H,28,29)
InChIKeyGIVBTZSMXZFGBI-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.95
Rot. Bonds8

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

2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 10137483) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID10137483
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1ccc2oc(Cc3ccccc3)cc2c1
InChIInChI=1S/C26H23NO5/c28-25(29)23(15-19-9-5-2-6-10-19)27-26(30)31-17-20-11-12-24-21(13-20)16-22(32-24)14-18-7-3-1-4-8-18/h1-13,16,23H,14-15,17H2,(H,27,30)(H,28,29)
InChIKeyGIVBTZSMXZFGBI-UHFFFAOYSA-N
XLogP4.95
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid (CID 10137483) is 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccc2oc(Cc3ccccc3)cc2c1.
What is the InChIKey of 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is GIVBTZSMXZFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c28-25(29)23(15-19-9-5-2-6-10-19)27-26(30)31-17-20-11-12-24-21(13-20)16-22(32-24)14-18-7-3-1-4-8-18/h1-13,16,23H,14-15,17H2,(H,27,30)(H,28,29).
What are the key properties of 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid?
2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 429.47 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10137483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).