3-amino-4-(trimethylazaniumyl)butanoate

C7H16N2O2 — CID 5071774

IUPAC3-amino-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(N)CC(=O)[O-]
InChIInChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3
InChIKeyDAWBGYHPBBDHMQ-UHFFFAOYSA-N
MW160.22 g/mol
LogP-1.84
Rot. Bonds4

About 3-amino-4-(trimethylazaniumyl)butanoate

3-amino-4-(trimethylazaniumyl)butanoate (PubChem CID 5071774) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-amino-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-amino-4-(trimethylazaniumyl)butanoate
PubChem CID5071774
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name3-amino-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(N)CC(=O)[O-]
InChIInChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3
InChIKeyDAWBGYHPBBDHMQ-UHFFFAOYSA-N
XLogP-1.84
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-amino-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-amino-4-(trimethylazaniumyl)butanoate (CID 5071774) is 3-amino-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-amino-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-amino-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(N)CC(=O)[O-].
What is the InChIKey of 3-amino-4-(trimethylazaniumyl)butanoate?
The InChIKey is DAWBGYHPBBDHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3.
What are the key properties of 3-amino-4-(trimethylazaniumyl)butanoate?
3-amino-4-(trimethylazaniumyl)butanoate has a molecular weight of 160.22 g/mol, XLogP of -1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 5071774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).