2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid

C14H17NO5 — CID 119206567

IUPAC2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C14H17NO5/c1-3-15(7-11(17)18)14(19)13-8(2)12-9(16)5-4-6-10(12)20-13/h3-7H2,1-2H3,(H,17,18)
InChIKeyQVWQFNAFOALUEG-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.65
Rot. Bonds4

About 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid

2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid (PubChem CID 119206567) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
PubChem CID119206567
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C14H17NO5/c1-3-15(7-11(17)18)14(19)13-8(2)12-9(16)5-4-6-10(12)20-13/h3-7H2,1-2H3,(H,17,18)
InChIKeyQVWQFNAFOALUEG-UHFFFAOYSA-N
XLogP1.65
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid (CID 119206567) is 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid is CCN(CC(=O)O)C(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
The InChIKey is QVWQFNAFOALUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-15(7-11(17)18)14(19)13-8(2)12-9(16)5-4-6-10(12)20-13/h3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid?
2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 119206567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).