CAS 909725-64-0

Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]-, mono(trifluoroacetate)

Description:

Phosphonic acid, specifically the compound with the name "[(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]-, mono(trifluoroacetate)" and CAS number 909725-64-0, is a phosphonic acid derivative characterized by its complex structure that includes an amino group and a trifluoroacetate moiety. This compound typically exhibits properties associated with phosphonic acids, such as strong acidity due to the presence of the phosphonic acid functional group, which can donate protons in solution. The presence of the amino group suggests potential for hydrogen bonding and reactivity, while the hexylphenyl substituent may contribute to hydrophobic characteristics, influencing solubility and interaction with biological membranes. Additionally, the trifluoroacetate group can enhance the compound's stability and lipophilicity. Overall, this compound may have applications in medicinal chemistry, particularly in drug design, due to its unique structural features that could interact with biological targets. Its specific reactivity and biological activity would depend on the overall molecular conformation and the environment in which it is studied.

Formula: C₁₆H₂₇N₂O₄P·C₂HF₃O₂

InChI: InChI=1S/C16H27N2O4P.C2HF3O2/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22;3-2(4,5)1(6)7/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22);(H,6,7)/t15-;/m0./s1

InChI key: InChIKey=JDWCNCPWPLHFEX-RSAXXLAASA-N

SMILES: N(C([C@H](CCP(=O)(O)O)N)=O)C1=CC(CCCCCC)=CC=C1.C(C(O)=O)(F)(F)F

Synonyms:

• Phosphonic acid, [(3S)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]-, mono(trifluoroacetate)

W140 (trifluoroacetate salt)

CAS: 909725-64-0

S1P is a bioactive lipid involved in cell functions, acting via 5 GPCRs. W140, a non-active form of S1P1 antagonist W146, is used as a control in experiments.

Formula: C₁₈H₂₈F₃N₂O₆P

Color and Shape: Solid

Molecular weight: 456.399

Ref: TM-T38336