4-[(5-aminofuran-2-yl)methylamino]butanoic acid

C9H14N2O3 — CID 82344527

IUPAC4-[(5-aminofuran-2-yl)methylamino]butanoic acid
SMILESNc1ccc(CNCCCC(=O)O)o1
InChIInChI=1S/C9H14N2O3/c10-8-4-3-7(14-8)6-11-5-1-2-9(12)13/h3-4,11H,1-2,5-6,10H2,(H,12,13)
InChIKeyWUMWIESCJMUONQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.82
Rot. Bonds6

About 4-[(5-aminofuran-2-yl)methylamino]butanoic acid

4-[(5-aminofuran-2-yl)methylamino]butanoic acid (PubChem CID 82344527) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-[(5-aminofuran-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-aminofuran-2-yl)methylamino]butanoic acid
PubChem CID82344527
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-[(5-aminofuran-2-yl)methylamino]butanoic acid
SMILESNc1ccc(CNCCCC(=O)O)o1
InChIInChI=1S/C9H14N2O3/c10-8-4-3-7(14-8)6-11-5-1-2-9(12)13/h3-4,11H,1-2,5-6,10H2,(H,12,13)
InChIKeyWUMWIESCJMUONQ-UHFFFAOYSA-N
XLogP0.82
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-aminofuran-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-aminofuran-2-yl)methylamino]butanoic acid (CID 82344527) is 4-[(5-aminofuran-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-aminofuran-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-aminofuran-2-yl)methylamino]butanoic acid is Nc1ccc(CNCCCC(=O)O)o1.
What is the InChIKey of 4-[(5-aminofuran-2-yl)methylamino]butanoic acid?
The InChIKey is WUMWIESCJMUONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c10-8-4-3-7(14-8)6-11-5-1-2-9(12)13/h3-4,11H,1-2,5-6,10H2,(H,12,13).
What are the key properties of 4-[(5-aminofuran-2-yl)methylamino]butanoic acid?
4-[(5-aminofuran-2-yl)methylamino]butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-aminofuran-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 82344527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).