(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate

C7H16N2O3 — CID 57347276

IUPAC(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@H](CC(=O)[O-])ON
InChIInChI=1S/C7H16N2O3/c1-9(2,3)5-6(12-8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m0/s1
InChIKeyUMHYJINKXTXFTO-LURJTMIESA-N
MW176.22 g/mol
LogP-1.91
Rot. Bonds5

About (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate

(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate (PubChem CID 57347276) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
PubChem CID57347276
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Name(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@H](CC(=O)[O-])ON
InChIInChI=1S/C7H16N2O3/c1-9(2,3)5-6(12-8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m0/s1
InChIKeyUMHYJINKXTXFTO-LURJTMIESA-N
XLogP-1.91
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
CID 122447601
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-formyloxy-4-(trimethylazaniumyl)butanoate
CID 78161207
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate (CID 57347276) is (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)C[C@H](CC(=O)[O-])ON.
What is the InChIKey of (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is UMHYJINKXTXFTO-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2O3/c1-9(2,3)5-6(12-8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate?
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 176.22 g/mol, XLogP of -1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 57347276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).