5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C19H23NO4 — CID 119226734

IUPAC5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(Cc2ccccc2)C(C)C)cc1C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(2)16(9-14-7-5-4-6-8-14)18(21)20-11-15-10-17(19(22)23)13(3)24-15/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVNBCPALXNVLKJU-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.42
Rot. Bonds7

About 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226734) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226734
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(Cc2ccccc2)C(C)C)cc1C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(2)16(9-14-7-5-4-6-8-14)18(21)20-11-15-10-17(19(22)23)13(3)24-15/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVNBCPALXNVLKJU-UHFFFAOYSA-N
XLogP3.42
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75472197
2-methyl-5-[[[(2S,3R)-3-methyl-2-phenylpentanoyl]amino]methyl]furan-3-carboxylic acid
CID 97191871
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110574
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226841
(2R)-2-benzyl-3-methyl-N-propylbutanamide
CID 143577799
5-[[3-[acetyl(benzyl)amino]propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226359
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226734) is 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(Cc2ccccc2)C(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VNBCPALXNVLKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(2)16(9-14-7-5-4-6-8-14)18(21)20-11-15-10-17(19(22)23)13(3)24-15/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).