4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid

C14H15NO4 — CID 115165103

IUPAC4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)NCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9(14(17)18)6-13(16)15-7-10-8-19-12-5-3-2-4-11(10)12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyNQULAVMJGMOPIM-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.16
Rot. Bonds5

About 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid

4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid (PubChem CID 115165103) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
PubChem CID115165103
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)NCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9(14(17)18)6-13(16)15-7-10-8-19-12-5-3-2-4-11(10)12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyNQULAVMJGMOPIM-UHFFFAOYSA-N
XLogP2.16
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122002286
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
CID 115185994
N-(1-benzofuran-3-ylmethyl)-4-oxopentanamide
CID 115176895
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
1-(1-benzofuran-3-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 75377076
4-amino-N-[2-(1-benzofuran-3-yl)ethyl]-3-methylbutanamide
CID 115156463
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
3-(1-benzofuran-3-ylmethylamino)butanamide
CID 115677058

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid (CID 115165103) is 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid is CC(CC(=O)NCc1coc2ccccc12)C(=O)O.
What is the InChIKey of 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid?
The InChIKey is NQULAVMJGMOPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(14(17)18)6-13(16)15-7-10-8-19-12-5-3-2-4-11(10)12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid?
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115165103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).