[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium

C9H18NO4+ — CID 89059970

IUPAC[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1/i2D3
InChIKeyRDHQFKQIGNGIED-XYIHWPHSSA-O
MW207.26 g/mol
LogP0.10
Rot. Bonds6

About [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium

[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium (PubChem CID 89059970) has the molecular formula C9H18NO4+ and a molecular weight of 207.26 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
PubChem CID89059970
Molecular FormulaC9H18NO4+
Molecular Weight207.26 g/mol
Exact Mass207.14
IUPAC Name[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1/i2D3
InChIKeyRDHQFKQIGNGIED-XYIHWPHSSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.10
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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Related Compounds

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162640945
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-tris(trideuteriomethyl)azanium
CID 46214176
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
CID 163322070
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
CID 89059987
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 11952950
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The IUPAC name of [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium (CID 89059970) is [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium.
What is the SMILES notation for [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The canonical SMILES for [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C)(C)C[C@H](CC(=O)O)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium?
The InChIKey is RDHQFKQIGNGIED-XYIHWPHSSA-O. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1/i2D3.
What are the key properties of [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium?
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium has a molecular weight of 207.26 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium is sourced from PubChem (CID 89059970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).