2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid

C4H7NO3 — CID 131708836

IUPAC2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])NC(=O)C(=O)O
InChIInChI=1S/C4H7NO3/c1-2-5-3(6)4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/i1D3,2D2
InChIKeyDXRIITVFSTUKPW-ZBJDZAJPSA-N
MW122.13 g/mol
LogP-0.79
Rot. Bonds2

About 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid

2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid (PubChem CID 131708836) has the molecular formula C4H7NO3 and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid
PubChem CID131708836
Molecular FormulaC4H7NO3
Molecular Weight122.13 g/mol
Exact Mass122.07
IUPAC Name2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])NC(=O)C(=O)O
InChIInChI=1S/C4H7NO3/c1-2-5-3(6)4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/i1D3,2D2
InChIKeyDXRIITVFSTUKPW-ZBJDZAJPSA-N
XLogP-0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid?
The IUPAC name of 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid (CID 131708836) is 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid.
What is the SMILES notation for 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid?
The canonical SMILES for 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid is [2H]C([2H])([2H])C([2H])([2H])NC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid?
The InChIKey is DXRIITVFSTUKPW-ZBJDZAJPSA-N. The full InChI is InChI=1S/C4H7NO3/c1-2-5-3(6)4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/i1D3,2D2.
What are the key properties of 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid?
2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid has a molecular weight of 122.13 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid is sourced from PubChem (CID 131708836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).