(2S)-2-amino-2-(2H5)phenylacetic acid

• ChemBase ID: 176571
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: [C@H](N)(c1ccccc1)C(=O)O
• Canonical SMILES: N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1
• InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(^2H₅)phenylacetic acid
• IUPAC Traditional name: (S)-amino(^2H₅)phenylacetic acid
• Synonyms: (αS)-α-Amino-benzeneacetic-d5 Acid; L-2-Phenyl-glycine-d5; (+)-(S)-Phenylglycine-d5; (+)-Phenylglycine-d5; (2S)-Amino-2-phenylethanoic-d5 Acid; L-(+)-2-Phenylglycine-d5

Database IDs

• PubChem SID: 164232481
• PubChem CID: 71751621

CALCULATED PROPERTIES

• Acid pKa: 2.2288363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4721358
• LogD (pH = 7.4): -1.4860865
• Log P: -1.4724004
• Molar Refractivity: 40.3613 cm^3
• Polarizability: 16.066437 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - P327132

Labelled L-Phenylglycine

REFERENCES

• Kumar, R., et al.: J. Med. Chem., 51, 5731 (2008)
• Betancort, J., et al.: Bioorg. Med. Chem. Lett., 19, 4437 (2008)