2-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]acetic acid

• ChemBase ID: 105365
• Molecular Formular: C17H28O2S
• Molecular Mass: 296.46802
• Monoisotopic Mass: 296.18100114
• SMILES: CC(=CCC/C(=C/CC/C(=C/CSCC(=O)O)/C)/C)C
• Canonical SMILES: OC(=O)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
• InChIKey: GNWWFEVBHYESNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]acetic acid
• Synonyms: FTA; FARNESYLTHIOACETIC ACID

Database IDs

• CAS Number: 135784-48-4
• PubChem SID: 162093834
• PubChem CID: 5353623

CALCULATED PROPERTIES

• Acid pKa: 4.6080074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.023733
• LogD (pH = 7.4): 2.2474287
• Log P: 4.9671254
• Molar Refractivity: 91.8965 cm^3
• Polarizability: 34.905197 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159920

Purity: 98%
A posttranslational modification reagent which specifically inhibits methyl esterification of farnesylated proteins.

REFERENCES

• Tan, E.W., et al., J. Biol. Chem. , 266 : 10719 (1991).