5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid

C17H21NO4 — CID 119235240

IUPAC5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid
SMILESCc1ccc2c(CC(=O)NCCCCC(=O)O)coc2c1C
InChIInChI=1S/C17H21NO4/c1-11-6-7-14-13(10-22-17(14)12(11)2)9-15(19)18-8-4-3-5-16(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFYMVSAPKBSCFOA-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.96
Rot. Bonds7

About 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid

5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid (PubChem CID 119235240) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid
PubChem CID119235240
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid
SMILESCc1ccc2c(CC(=O)NCCCCC(=O)O)coc2c1C
InChIInChI=1S/C17H21NO4/c1-11-6-7-14-13(10-22-17(14)12(11)2)9-15(19)18-8-4-3-5-16(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFYMVSAPKBSCFOA-UHFFFAOYSA-N
XLogP2.96
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119250279
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
CID 111429617
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910
N-tert-butyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8779926
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 27511094
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
N-[2-(4-aminophenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119548906
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
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
2-[1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119218085

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid (CID 119235240) is 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid is Cc1ccc2c(CC(=O)NCCCCC(=O)O)coc2c1C.
What is the InChIKey of 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is FYMVSAPKBSCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-6-7-14-13(10-22-17(14)12(11)2)9-15(19)18-8-4-3-5-16(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid?
5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119235240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).