2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid

C6H13NO2 — CID 102504700

IUPAC2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
SMILES[2H]N([2H])C([2H])(C(=O)O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])C
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i2D3,3D2,4D,5D/hD2
InChIKeyAGPKZVBTJJNPAG-VXRHUXIASA-N
MW140.23 g/mol
LogP0.44
Rot. Bonds5

About 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid

2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid (PubChem CID 102504700) has the molecular formula C6H13NO2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid.

Molecular Properties

Compound Name2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
PubChem CID102504700
Molecular FormulaC6H13NO2
Molecular Weight140.23 g/mol
Exact Mass140.15
IUPAC Name2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
SMILES[2H]N([2H])C([2H])(C(=O)O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])C
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i2D3,3D2,4D,5D/hD2
InChIKeyAGPKZVBTJJNPAG-VXRHUXIASA-N
XLogP0.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid?
The IUPAC name of 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid (CID 102504700) is 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid.
What is the SMILES notation for 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid?
The canonical SMILES for 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid is [2H]N([2H])C([2H])(C(=O)O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])C.
What is the InChIKey of 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid?
The InChIKey is AGPKZVBTJJNPAG-VXRHUXIASA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i2D3,3D2,4D,5D/hD2.
What are the key properties of 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid?
2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid has a molecular weight of 140.23 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid is sourced from PubChem (CID 102504700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).