(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate

C7H15NO3 — CID 59324226

IUPAC(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILES[2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1/i5D2,6D
InChIKeyPHIQHXFUZVPYII-FHPMZSISSA-N
MW164.22 g/mol
LogP-1.81
Rot. Bonds4

About (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate

(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 59324226) has the molecular formula C7H15NO3 and a molecular weight of 164.22 g/mol. Its IUPAC name is (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID59324226
Molecular FormulaC7H15NO3
Molecular Weight164.22 g/mol
Exact Mass164.12
IUPAC Name(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILES[2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1/i5D2,6D
InChIKeyPHIQHXFUZVPYII-FHPMZSISSA-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 ≤ 500164.22
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'}

Analyze (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate
CID 164946367
(3R)-3,4,4-trideuterio-4-[1,1-dideuterioethyl-bis(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 59324222
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
(3R)-2,2,4,4-tetradeuterio-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-hydroxybutanoate
CID 46215505
3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
CID 139832074
(3R)-3-acetyloxy-3,4,4-trideuterio-4-[tris(trideuteriomethyl)azaniumyl]butanoate
CID 46213990
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium (3R)-3-hydroxybutanoate
CID 23704427
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 59324226) is (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate is [2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is PHIQHXFUZVPYII-FHPMZSISSA-N. The full InChI is InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1/i5D2,6D.
What are the key properties of (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate?
(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 164.22 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 (3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 59324226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).