2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid

C4H7NO4 — CID 71309040

IUPAC2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid
SMILES[2H]C([2H])(NC([2H])([2H])C(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/i1D2,2D2
InChIKeyNBZBKCUXIYYUSX-LNLMKGTHSA-N
MW137.13 g/mol
LogP-1.25
Rot. Bonds4

About 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid

2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid (PubChem CID 71309040) has the molecular formula C4H7NO4 and a molecular weight of 137.13 g/mol. Its IUPAC name is 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid.

Molecular Properties

Compound Name2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid
PubChem CID71309040
Molecular FormulaC4H7NO4
Molecular Weight137.13 g/mol
Exact Mass137.06
IUPAC Name2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid
SMILES[2H]C([2H])(NC([2H])([2H])C(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/i1D2,2D2
InChIKeyNBZBKCUXIYYUSX-LNLMKGTHSA-N
XLogP-1.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.13
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid?
The IUPAC name of 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid (CID 71309040) is 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid.
What is the SMILES notation for 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid?
The canonical SMILES for 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid is [2H]C([2H])(NC([2H])([2H])C(=O)O)C(=O)O.
What is the InChIKey of 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid?
The InChIKey is NBZBKCUXIYYUSX-LNLMKGTHSA-N. The full InChI is InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/i1D2,2D2.
What are the key properties of 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid?
2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid has a molecular weight of 137.13 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid is sourced from PubChem (CID 71309040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).