(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate

C11H21NO4 — CID 164946367

IUPAC(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate
SMILES[2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)CC(=O)C(C)C
InChIInChI=1S/C11H21NO4/c1-8(2)10(14)7-12(3,4)6-9(13)5-11(15)16/h8-9,13H,5-7H2,1-4H3/t9-/m1/s1/i6D2,9D
InChIKeyGDFHLQHMUFRERD-PIZJHLPKSA-N
MW234.31 g/mol
LogP-1.21
Rot. Bonds7

About (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate

(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate (PubChem CID 164946367) has the molecular formula C11H21NO4 and a molecular weight of 234.31 g/mol. Its IUPAC name is (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate.

Molecular Properties

Compound Name(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate
PubChem CID164946367
Molecular FormulaC11H21NO4
Molecular Weight234.31 g/mol
Exact Mass234.17
IUPAC Name(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate
SMILES[2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)CC(=O)C(C)C
InChIInChI=1S/C11H21NO4/c1-8(2)10(14)7-12(3,4)6-9(13)5-11(15)16/h8-9,13H,5-7H2,1-4H3/t9-/m1/s1/i6D2,9D
InChIKeyGDFHLQHMUFRERD-PIZJHLPKSA-N
XLogP-1.21
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3,4,4-trideuterio-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 59324226
(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]-trimethylazanium
CID 59324227
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium (3R)-3-hydroxybutanoate
CID 23704427
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
3-hydroxy-5-methyl-4-oxohexanoate
CID 165382427
dipotassium;2-methylbutanedioate
CID 87067134
3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
CID 139832074
2-hydroxypropylazanium acetate
CID 22134549
5-hydroxy-2-methylhexan-3-one
CID 536853
calcium bis(3-methylbutanoate)
CID 6453767

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate?
The IUPAC name of (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate (CID 164946367) is (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate.
What is the SMILES notation for (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate?
The canonical SMILES for (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate is [2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)CC(=O)C(C)C.
What is the InChIKey of (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate?
The InChIKey is GDFHLQHMUFRERD-PIZJHLPKSA-N. The full InChI is InChI=1S/C11H21NO4/c1-8(2)10(14)7-12(3,4)6-9(13)5-11(15)16/h8-9,13H,5-7H2,1-4H3/t9-/m1/s1/i6D2,9D.
What are the key properties of (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate?
(3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate has a molecular weight of 234.31 g/mol, XLogP of -1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4,4-trideuterio-4-[dimethyl-(3-methyl-2-oxobutyl)azaniumyl]-3-hydroxybutanoate is sourced from PubChem (CID 164946367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).