2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid

C20H21NO4 — CID 119233576

IUPAC2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1ccc2c(c1)CCO2)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO4/c22-19(12-15-6-7-18-16(11-15)8-9-25-18)21-13-17(20(23)24)10-14-4-2-1-3-5-14/h1-7,11,17H,8-10,12-13H2,(H,21,22)(H,23,24)
InChIKeyQNUCSAGSLVFMGK-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.22
Rot. Bonds7

About 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid

2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid (PubChem CID 119233576) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
PubChem CID119233576
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1ccc2c(c1)CCO2)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO4/c22-19(12-15-6-7-18-16(11-15)8-9-25-18)21-13-17(20(23)24)10-14-4-2-1-3-5-14/h1-7,11,17H,8-10,12-13H2,(H,21,22)(H,23,24)
InChIKeyQNUCSAGSLVFMGK-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-(4-phenylphenyl)acetamide
CID 90580796
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 55806591
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-phenylacetamide
CID 110790434
2-chloro-N-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]ethyl]benzamide
CID 55659427
1-(2,3-dihydro-1-benzofuran-5-yl)-3-phenylpropan-2-amine
CID 62722576
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 110792403
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 110787098

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid (CID 119233576) is 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid is O=C(Cc1ccc2c(c1)CCO2)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The InChIKey is QNUCSAGSLVFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-19(12-15-6-7-18-16(11-15)8-9-25-18)21-13-17(20(23)24)10-14-4-2-1-3-5-14/h1-7,11,17H,8-10,12-13H2,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119233576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).