2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid

C18H21NO4 — CID 119226205

IUPAC2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CCCC(=O)NCc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C18H21NO4/c1-12-6-8-14(9-7-12)4-3-5-17(20)19-11-15-10-16(18(21)22)13(2)23-15/h6-10H,3-5,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXATKIYJHQJFIPK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.23
Rot. Bonds7

About 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid

2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid (PubChem CID 119226205) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
PubChem CID119226205
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CCCC(=O)NCc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C18H21NO4/c1-12-6-8-14(9-7-12)4-3-5-17(20)19-11-15-10-16(18(21)22)13(2)23-15/h6-10H,3-5,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXATKIYJHQJFIPK-UHFFFAOYSA-N
XLogP3.23
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245690
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226788
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226434
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
5-[[3-[acetyl(benzyl)amino]propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226359
5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226536
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid (CID 119226205) is 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid is Cc1ccc(CCCC(=O)NCc2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid?
The InChIKey is XATKIYJHQJFIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-6-8-14(9-7-12)4-3-5-17(20)19-11-15-10-16(18(21)22)13(2)23-15/h6-10H,3-5,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).