3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid

C13H15NO4 — CID 82533801

IUPAC3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid
SMILESCC(C)C(NC1OC(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H15NO4/c1-7(2)10(12(15)16)14-11-8-5-3-4-6-9(8)13(17)18-11/h3-7,10-11,14H,1-2H3,(H,15,16)
InChIKeyUNWQAMFKIVMTOR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.55
Rot. Bonds4

About 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid

3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid (PubChem CID 82533801) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid
PubChem CID82533801
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid
SMILESCC(C)C(NC1OC(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H15NO4/c1-7(2)10(12(15)16)14-11-8-5-3-4-6-9(8)13(17)18-11/h3-7,10-11,14H,1-2H3,(H,15,16)
InChIKeyUNWQAMFKIVMTOR-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid (CID 82533801) is 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid is CC(C)C(NC1OC(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid?
The InChIKey is UNWQAMFKIVMTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7(2)10(12(15)16)14-11-8-5-3-4-6-9(8)13(17)18-11/h3-7,10-11,14H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid?
3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid is sourced from PubChem (CID 82533801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).