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

C17H19NO4 — CID 119245690

IUPAC5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(CCCC(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C17H19NO4/c1-12-5-7-13(8-6-12)3-2-4-16(19)18-11-14-9-10-15(22-14)17(20)21/h5-10H,2-4,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyWYUWWOWDBRQERV-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.93
Rot. Bonds7

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

5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119245690) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119245690
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(CCCC(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C17H19NO4/c1-12-5-7-13(8-6-12)3-2-4-16(19)18-11-14-9-10-15(22-14)17(20)21/h5-10H,2-4,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyWYUWWOWDBRQERV-UHFFFAOYSA-N
XLogP2.93
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246024
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000
5-[(3-propan-2-yloxypropanoylamino)methyl]furan-2-carboxylic acid
CID 119245773
5-[[[2-(3-methylphenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 75356368
5-[[3-[4-(trifluoromethoxy)phenyl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119246153
4-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 110615805
5-[[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 120527270
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)butanamide
CID 177221343
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245785
5-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 79021920

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid (CID 119245690) is 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid is Cc1ccc(CCCC(=O)NCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is WYUWWOWDBRQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-5-7-13(8-6-12)3-2-4-16(19)18-11-14-9-10-15(22-14)17(20)21/h5-10H,2-4,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid?
5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).