[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride

C11H20ClNO6 — CID 71750420

IUPAC[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
SMILES[2H]C([2H])([2H])C(C(=O)O)C(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H19NO6.ClH/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4;/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16);1H/i1D3;
InChIKeyGCTKNVUCBFQXAL-NIIDSAIPSA-N
MW300.75 g/mol
LogP-3.20
Rot. Bonds8

About [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride

[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride (PubChem CID 71750420) has the molecular formula C11H20ClNO6 and a molecular weight of 300.75 g/mol. Its IUPAC name is [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
PubChem CID71750420
Molecular FormulaC11H20ClNO6
Molecular Weight300.75 g/mol
Exact Mass300.12
IUPAC Name[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
SMILES[2H]C([2H])([2H])C(C(=O)O)C(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H19NO6.ClH/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4;/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16);1H/i1D3;
InChIKeyGCTKNVUCBFQXAL-NIIDSAIPSA-N
XLogP-3.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 5-3.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride 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

(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174606906
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
CID 53477824

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride?
The IUPAC name of [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride (CID 71750420) is [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride?
The canonical SMILES for [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride is [2H]C([2H])([2H])C(C(=O)O)C(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride?
The InChIKey is GCTKNVUCBFQXAL-NIIDSAIPSA-N. The full InChI is InChI=1S/C11H19NO6.ClH/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4;/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16);1H/i1D3;.
What are the key properties of [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride?
[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride has a molecular weight of 300.75 g/mol, XLogP of -3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 71750420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).