sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate

C4H7NaO3 — CID 139025589

IUPACsodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate
SMILES[2H]C([2H])([2H])[C@@H](CO)C(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3.Na/c1-3(2-5)4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1/i1D3;
InChIKeyRBJZIQZDAZLXEK-YUKGPTQOSA-M
MW129.11 g/mol
LogP-4.63
Rot. Bonds3

About sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate

sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate (PubChem CID 139025589) has the molecular formula C4H7NaO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Namesodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate
PubChem CID139025589
Molecular FormulaC4H7NaO3
Molecular Weight129.11 g/mol
Exact Mass129.05
IUPAC Namesodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate
SMILES[2H]C([2H])([2H])[C@@H](CO)C(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3.Na/c1-3(2-5)4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1/i1D3;
InChIKeyRBJZIQZDAZLXEK-YUKGPTQOSA-M
XLogP-4.63
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-4.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 4-hydroxy-2-methylbutanoate
CID 23695196
(2S)-3-hydroxy-2-(methylazaniumyl)propanoate
CID 7009639
sodium 2-(hydroxymethyl)butanoate
CID 23711714
2-methylbutanoate
CID 91073357
sodium 4-(hydroxymethoxyphosphanyl)-2-methyl-4-oxobutanoate
CID 175865249
trisodium;(2S)-2-amino-3-hydroxypropanoate;diacetate
CID 141087880
sodium;propane-1,2-diol;acetate
CID 88844727
sodium 2-amino-3-hydroxypropanoate
CID 23676048
magnesium bis(2-methylbutanoate)
CID 88739715
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
bis(2-azanidyl-3-hydroxypropanoate);palladium
CID 138399124
bis(2-methylbutanoate);niobium(2+)
CID 18939928

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate?
The IUPAC name of sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate (CID 139025589) is sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate.
What is the SMILES notation for sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate?
The canonical SMILES for sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate is [2H]C([2H])([2H])[C@@H](CO)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate?
The InChIKey is RBJZIQZDAZLXEK-YUKGPTQOSA-M. The full InChI is InChI=1S/C4H8O3.Na/c1-3(2-5)4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1/i1D3;.
What are the key properties of sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate?
sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate has a molecular weight of 129.11 g/mol, XLogP of -4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3,3,3-trideuterio-2-(hydroxymethyl)propanoate is sourced from PubChem (CID 139025589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).