CAS 131322-70-8

N,N-Bis(carboxymethyl)-4-isothiocyanatophenylalanine

Description:

N,N-Bis(carboxymethyl)-4-isothiocyanatophenylalanine, identified by its CAS number 131322-70-8, is a synthetic amino acid derivative characterized by the presence of both carboxymethyl groups and an isothiocyanate functional group attached to a phenylalanine backbone. This compound typically exhibits high solubility in polar solvents due to its multiple carboxylate groups, which can engage in hydrogen bonding and ionic interactions. The isothiocyanate group is known for its reactivity, particularly in forming thiourea derivatives and participating in nucleophilic substitution reactions. This compound may be utilized in various biochemical applications, including as a reagent in peptide synthesis or as a probe in biological studies due to its ability to interact with thiol-containing biomolecules. Its structural features suggest potential applications in drug design and development, particularly in targeting specific biological pathways. However, handling precautions should be observed due to the reactivity of the isothiocyanate moiety, which can be toxic and irritative.

Formula: C₁₄H₁₄N₂O₆S

InChI: InChI=1S/C14H14N2O6S/c17-12(18)6-16(7-13(19)20)11(14(21)22)5-9-1-3-10(4-2-9)15-8-23/h1-4,11H,5-7H2,(H,17,18)(H,19,20)(H,21,22)

InChI key: InChIKey=QRFPXJDUDVFKNU-UHFFFAOYSA-N

SMILES: C(N(CC(O)=O)CC(O)=O)(CC1=CC=C(N=C=S)C=C1)C(O)=O

Synonyms:

• N,N-Bis(carboxymethyl)-4-isothiocyanatophenylalanine
• Phenylalanine, N,N-bis(carboxymethyl)-4-isothiocyanato-

Phenylalanine, N,N-bis(carboxymethyl)-4-isothiocyanato-

CAS: 131322-70-8

Formula: C₁₄H₁₄N₂O₆S

Molecular weight: 338.3358

Ref: IN-DA000VXX