2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate

C9H20N2O4 — CID 155168121

IUPAC2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
SMILESCC(C)(N)C(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2.C4H9NO2/c1-6(2,3)4-5(7)8;1-4(2,5)3(6)7/h4H2,1-3H3;5H2,1-2H3,(H,6,7)
InChIKeyIUFABVGFYMWTIF-UHFFFAOYSA-N
MW220.27 g/mol
LogP-1.75
Rot. Bonds3

About 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate

2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate (PubChem CID 155168121) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
PubChem CID155168121
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Name2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
SMILESCC(C)(N)C(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2.C4H9NO2/c1-6(2,3)4-5(7)8;1-4(2,5)3(6)7/h4H2,1-3H3;5H2,1-2H3,(H,6,7)
InChIKeyIUFABVGFYMWTIF-UHFFFAOYSA-N
XLogP-1.75
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate (CID 155168121) is 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate is CC(C)(N)C(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is IUFABVGFYMWTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H9NO2/c1-6(2,3)4-5(7)8;1-4(2,5)3(6)7/h4H2,1-3H3;5H2,1-2H3,(H,6,7).
What are the key properties of 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate?
2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 220.27 g/mol, XLogP of -1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 155168121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).