3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid

C17H21NO4 — CID 119250279

IUPAC3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc2c(CC(=O)NCC(C)(C)C(=O)O)coc2c1C
InChIInChI=1S/C17H21NO4/c1-10-5-6-13-12(8-22-15(13)11(10)2)7-14(19)18-9-17(3,4)16(20)21/h5-6,8H,7,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyKZYOIHKFFDEXLW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.82
Rot. Bonds5

About 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250279) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250279
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc2c(CC(=O)NCC(C)(C)C(=O)O)coc2c1C
InChIInChI=1S/C17H21NO4/c1-10-5-6-13-12(8-22-15(13)11(10)2)7-14(19)18-9-17(3,4)16(20)21/h5-6,8H,7,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyKZYOIHKFFDEXLW-UHFFFAOYSA-N
XLogP2.82
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8779926
N-(2-amino-2-ethylbutyl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119642385
5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid
CID 119235240
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 27511094
N-[2-(4-aminophenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119548906
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 52706888
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 78796855
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 8935369
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(4-hydroxycyclohexyl)acetamide
CID 78767344
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143075

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid (CID 119250279) is 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid is Cc1ccc2c(CC(=O)NCC(C)(C)C(=O)O)coc2c1C.
What is the InChIKey of 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is KZYOIHKFFDEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-5-6-13-12(8-22-15(13)11(10)2)7-14(19)18-9-17(3,4)16(20)21/h5-6,8H,7,9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).