(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid

C25H21NO4 — CID 91090648

IUPAC(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1ccc2oc(-c3ccccc3)cc2c1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H21NO4/c27-24(26-21(25(28)29)14-17-7-3-1-4-8-17)15-18-11-12-22-20(13-18)16-23(30-22)19-9-5-2-6-10-19/h1-13,16,21H,14-15H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyXLFPKCJYMKJAMZ-OAQYLSRUSA-N
MW399.45 g/mol
LogP4.45
Rot. Bonds7

About (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid

(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid (PubChem CID 91090648) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid
PubChem CID91090648
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1ccc2oc(-c3ccccc3)cc2c1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H21NO4/c27-24(26-21(25(28)29)14-17-7-3-1-4-8-17)15-18-11-12-22-20(13-18)16-23(30-22)19-9-5-2-6-10-19/h1-13,16,21H,14-15H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyXLFPKCJYMKJAMZ-OAQYLSRUSA-N
XLogP4.45
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
CID 68534596
2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 10137483
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropyl]amino]-3-phenylpropanoic acid
CID 175552755
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid (CID 91090648) is (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid is O=C(Cc1ccc2oc(-c3ccccc3)cc2c1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The InChIKey is XLFPKCJYMKJAMZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21NO4/c27-24(26-21(25(28)29)14-17-7-3-1-4-8-17)15-18-11-12-22-20(13-18)16-23(30-22)19-9-5-2-6-10-19/h1-13,16,21H,14-15H2,(H,26,27)(H,28,29)/t21-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 91090648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).