4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid

C14H19NO4 — CID 595720

IUPAC4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESCc1oc2c(c1C(=O)NCCCC(=O)O)CCCC2
InChIInChI=1S/C14H19NO4/c1-9-13(10-5-2-3-6-11(10)19-9)14(18)15-8-4-7-12(16)17/h2-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyJDYVVIFWXCTKNH-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.06
Rot. Bonds5

About 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid

4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid (PubChem CID 595720) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
PubChem CID595720
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESCc1oc2c(c1C(=O)NCCCC(=O)O)CCCC2
InChIInChI=1S/C14H19NO4/c1-9-13(10-5-2-3-6-11(10)19-9)14(18)15-8-4-7-12(16)17/h2-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyJDYVVIFWXCTKNH-UHFFFAOYSA-N
XLogP2.06
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid (CID 595720) is 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid is Cc1oc2c(c1C(=O)NCCCC(=O)O)CCCC2.
What is the InChIKey of 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The InChIKey is JDYVVIFWXCTKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-13(10-5-2-3-6-11(10)19-9)14(18)15-8-4-7-12(16)17/h2-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 595720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).