4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid

C10H11NO3 — CID 45038175

IUPAC4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid
SMILES[2H]c1c([2H])c([2H])c(NC(=O)CCC(=O)O)c([2H])c1[2H]
InChIInChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/i1D,2D,3D,4D,5D
InChIKeyKTFGFGGLCMGYTP-RALIUCGRSA-N
MW198.23 g/mol
LogP1.49
Rot. Bonds4

About 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid

4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid (PubChem CID 45038175) has the molecular formula C10H11NO3 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid
PubChem CID45038175
Molecular FormulaC10H11NO3
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid
SMILES[2H]c1c([2H])c([2H])c(NC(=O)CCC(=O)O)c([2H])c1[2H]
InChIInChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/i1D,2D,3D,4D,5D
InChIKeyKTFGFGGLCMGYTP-RALIUCGRSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid?
The IUPAC name of 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid (CID 45038175) is 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid is [2H]c1c([2H])c([2H])c(NC(=O)CCC(=O)O)c([2H])c1[2H].
What is the InChIKey of 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid?
The InChIKey is KTFGFGGLCMGYTP-RALIUCGRSA-N. The full InChI is InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/i1D,2D,3D,4D,5D.
What are the key properties of 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid?
4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid has a molecular weight of 198.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid is sourced from PubChem (CID 45038175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).