2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid

C5H11NO2 — CID 87379327

IUPAC2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid
SMILES[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/i1D3,2D2,3D2,4D2
InChIKeyAOKCDAVWJLOAHG-YNSOAAEFSA-N
MW126.20 g/mol
LogP0.07
Rot. Bonds5

About 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid

2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid (PubChem CID 87379327) has the molecular formula C5H11NO2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid
PubChem CID87379327
Molecular FormulaC5H11NO2
Molecular Weight126.20 g/mol
Exact Mass126.14
IUPAC Name2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid
SMILES[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/i1D3,2D2,3D2,4D2
InChIKeyAOKCDAVWJLOAHG-YNSOAAEFSA-N
XLogP0.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
CID 132990720
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
CID 131878087
CID 131878087
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
3-(trideuteriomethylamino)propanoic acid
CID 46782182
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
CID 46243937
2,2-dideuteriobutanedioic acid
CID 87143155
2,2,4,4-tetradeuteriopentanoic acid
CID 89368666

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid (CID 87379327) is 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid is [2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid?
The InChIKey is AOKCDAVWJLOAHG-YNSOAAEFSA-N. The full InChI is InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/i1D3,2D2,3D2,4D2.
What are the key properties of 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid?
2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid has a molecular weight of 126.20 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexadeuterio-4-(trideuteriomethylamino)butanoic acid is sourced from PubChem (CID 87379327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).