3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid

C20H21NO3 — CID 136573245

IUPAC3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)Cc1cc2ccccc2o1
InChIInChI=1S/C20H21NO3/c22-20(23)11-13-21(12-10-16-6-2-1-3-7-16)15-18-14-17-8-4-5-9-19(17)24-18/h1-9,14H,10-13,15H2,(H,22,23)
InChIKeyPGBZKTWEPJHBJP-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.95
Rot. Bonds8

About 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid

3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid (PubChem CID 136573245) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid
PubChem CID136573245
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)Cc1cc2ccccc2o1
InChIInChI=1S/C20H21NO3/c22-20(23)11-13-21(12-10-16-6-2-1-3-7-16)15-18-14-17-8-4-5-9-19(17)24-18/h1-9,14H,10-13,15H2,(H,22,23)
InChIKeyPGBZKTWEPJHBJP-UHFFFAOYSA-N
XLogP3.95
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid (CID 136573245) is 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)Cc1cc2ccccc2o1.
What is the InChIKey of 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid?
The InChIKey is PGBZKTWEPJHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-20(23)11-13-21(12-10-16-6-2-1-3-7-16)15-18-14-17-8-4-5-9-19(17)24-18/h1-9,14H,10-13,15H2,(H,22,23).
What are the key properties of 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid?
3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-2-ylmethyl(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 136573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).