(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate

C7H15NO3 — CID 131226751

IUPAC(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)[C@@H](CCO)C(=O)[O-]
InChIInChI=1S/C7H15NO3/c1-8(2,3)6(4-5-9)7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyILXTZIAPBIBHND-LURJTMIESA-N
MW161.20 g/mol
LogP-1.81
Rot. Bonds4

About (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate

(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate (PubChem CID 131226751) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate
PubChem CID131226751
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)[C@@H](CCO)C(=O)[O-]
InChIInChI=1S/C7H15NO3/c1-8(2,3)6(4-5-9)7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyILXTZIAPBIBHND-LURJTMIESA-N
XLogP-1.81
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-1.81
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 (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate?
The IUPAC name of (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate (CID 131226751) is (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate is C[N+](C)(C)[C@@H](CCO)C(=O)[O-].
What is the InChIKey of (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate?
The InChIKey is ILXTZIAPBIBHND-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO3/c1-8(2,3)6(4-5-9)7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate?
(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate has a molecular weight of 161.20 g/mol, XLogP of -1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 131226751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).