2-[2-(2H5)phenylacetamido]acetic acid

• ChemBase ID: 176404
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N(C(=O)Cc1ccccc1)CC(=O)O
• Canonical SMILES: O=C(Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: UTYVDVLMYQPLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(^2H₅)phenylacetamido]acetic acid
• IUPAC Traditional name: [2-(^2H₅)phenylacetamido]acetic acid
• Synonyms: Phenaceturic Acid-d5; N-Phenacetyl-d5-glycine; NSC 408424-d5; NSC 92778-d5; Phenacetyl-d5-glycine; N-(Phenylacetyl-d5)glycine

Database IDs

• PubChem SID: 164232314
• PubChem CID: 46782722

CALCULATED PROPERTIES

• Acid pKa: 3.985264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0179237
• LogD (pH = 7.4): -2.66175
• Log P: 0.50571084
• Molar Refractivity: 50.1691 cm^3
• Polarizability: 19.462988 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P306552

A labelled metabolite of carboxylic acid.

REFERENCES

• Bardsley, W., et al.: Biochem. J., 122, 557 (1971)
• Kim, J., et al.: Biosci. Biotechnol. Biochem., 69, 1331 (1971)
• Kopka, J., et al.: J. Biotechnol., 124, 312 (1971)