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

C17H19NO4 — CID 119226401

IUPAC2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C17H19NO4/c1-11-5-3-4-6-13(11)7-8-16(19)18-10-14-9-15(17(20)21)12(2)22-14/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUYBOACHHCZMZLB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.84
Rot. Bonds6

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

2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid (PubChem CID 119226401) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
PubChem CID119226401
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C17H19NO4/c1-11-5-3-4-6-13(11)7-8-16(19)18-10-14-9-15(17(20)21)12(2)22-14/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUYBOACHHCZMZLB-UHFFFAOYSA-N
XLogP2.84
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226788
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
5-[[3-(2,4-dimethylphenoxy)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226434
2-methyl-5-[[[2-(2-phenoxyethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226219
5-[[3-[acetyl(benzyl)amino]propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226359
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102
5-[[[2-(3-methoxy-4-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226664

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid (CID 119226401) is 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid is Cc1ccccc1CCC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
The InChIKey is UYBOACHHCZMZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-5-3-4-6-13(11)7-8-16(19)18-10-14-9-15(17(20)21)12(2)22-14/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).