4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid

C11H15NO4 — CID 2064002

IUPAC4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
SMILESCc1cc(C(=O)NCCCC(=O)O)c(C)o1
InChIInChI=1S/C11H15NO4/c1-7-6-9(8(2)16-7)11(15)12-5-3-4-10(13)14/h6H,3-5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyKRTLPGFYQHBOMC-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.49
Rot. Bonds5

About 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid

4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid (PubChem CID 2064002) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
PubChem CID2064002
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
SMILESCc1cc(C(=O)NCCCC(=O)O)c(C)o1
InChIInChI=1S/C11H15NO4/c1-7-6-9(8(2)16-7)11(15)12-5-3-4-10(13)14/h6H,3-5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyKRTLPGFYQHBOMC-UHFFFAOYSA-N
XLogP1.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid (CID 2064002) is 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid is Cc1cc(C(=O)NCCCC(=O)O)c(C)o1.
What is the InChIKey of 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid?
The InChIKey is KRTLPGFYQHBOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-6-9(8(2)16-7)11(15)12-5-3-4-10(13)14/h6H,3-5H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid?
4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 2064002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).