4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid

C13H15NO4 — CID 115164479

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C13H15NO4/c1-8(6-12(15)16)13(17)14-10-2-3-11-9(7-10)4-5-18-11/h2-3,7-8H,4-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyQJIGKUBHVWTYGO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.67
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid

4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid (PubChem CID 115164479) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
PubChem CID115164479
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C13H15NO4/c1-8(6-12(15)16)13(17)14-10-2-3-11-9(7-10)4-5-18-11/h2-3,7-8H,4-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyQJIGKUBHVWTYGO-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-5-oxopentanoic acid
CID 62965231
N-(2,3-dihydro-1-benzofuran-5-yl)-3-(ethylamino)-2-methylpropanamide
CID 62851670
2-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 107903969
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
CID 115186146
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanamide
CID 110726242
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentanamide
CID 110837781
(2S,3S)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentanamide
CID 61177905
N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropanamide
CID 115140407
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylpropanamide
CID 62879061
4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid
CID 167881580
2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 113427707
2-chloro-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 43701447

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid (CID 115164479) is 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)Nc1ccc2c(c1)CCO2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid?
The InChIKey is QJIGKUBHVWTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(6-12(15)16)13(17)14-10-2-3-11-9(7-10)4-5-18-11/h2-3,7-8H,4-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid?
4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).