(2S)-3-(2H5)phenyl-2-(pyrazin-2-ylformamido)(2H3)propanoic acid

• ChemBase ID: 177123
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c1ncc(nc1)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)c1nccnc1)Cc1ccccc1
• InChI: InChI=1S/C14H13N3O3/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,17,18)(H,19,20)/t11-/m1/s1
• InChIKey: DWYZPDHMMZGQAP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(^2H₅)phenyl-2-(pyrazin-2-ylformamido)(^2H₃)propanoic acid
• IUPAC Traditional name: (2S)-3-(^2H₅)phenyl-2-(pyrazin-2-ylformamido)(^2H₃)propanoic acid
• Synonyms: N-(2-pyrazinylcarbonyl)-L-phenylalanine-d8; 3-Phenyl-2-[(pyrazine-2-carbonyl)amino]propionic Acid-d8; N-Pyrazinylcarbonyl-L-phenylalanine-d8

Database IDs

• PubChem SID: 164233033
• PubChem CID: 45040299

CALCULATED PROPERTIES

• Acid pKa: 3.2107542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5661561
• LogD (pH = 7.4): -2.7424119
• Log P: 0.70114154
• Molar Refractivity: 70.5448 cm^3
• Polarizability: 27.07242 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dimethyl Sulfoxide; Methanol; Water
• Apperance: Yellow Solid