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

C13H19NO5 — CID 119226536

IUPAC5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCCOCC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H19NO5/c1-3-4-5-18-8-12(15)14-7-10-6-11(13(16)17)9(2)19-10/h6H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKIPZKGWOZNWMJP-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.72
Rot. Bonds8

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

5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226536) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226536
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCCOCC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H19NO5/c1-3-4-5-18-8-12(15)14-7-10-6-11(13(16)17)9(2)19-10/h6H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKIPZKGWOZNWMJP-UHFFFAOYSA-N
XLogP1.72
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 103628815
2-methyl-5-[[[2-(2-phenoxyethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226219
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
5-[[(2-cyclopentylacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907246
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226761
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102
5-[[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523853
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226536) is 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid is CCCCOCC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is KIPZKGWOZNWMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-4-5-18-8-12(15)14-7-10-6-11(13(16)17)9(2)19-10/h6H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).