2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid

C17H21NO3 — CID 122126799

IUPAC2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
SMILESCC(C)(CCNCc1ccc(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-17(2,16(19)20)10-11-18-12-14-8-9-15(21-14)13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3,(H,19,20)
InChIKeyLCJATNPJQQHKBS-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.54
Rot. Bonds7

About 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid

2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid (PubChem CID 122126799) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
PubChem CID122126799
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
SMILESCC(C)(CCNCc1ccc(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-17(2,16(19)20)10-11-18-12-14-8-9-15(21-14)13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3,(H,19,20)
InChIKeyLCJATNPJQQHKBS-UHFFFAOYSA-N
XLogP3.54
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.54
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 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid (CID 122126799) is 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid is CC(C)(CCNCc1ccc(-c2ccccc2)o1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
The InChIKey is LCJATNPJQQHKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,16(19)20)10-11-18-12-14-8-9-15(21-14)13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 122126799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).