(2R)-2-amino-3-[(2-methylbutan-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 795672
• Molecular Formular: C8H17NO2S
• Molecular Mass: 191.29108
• Monoisotopic Mass: 191.09799979
• SMILES: C(=O)([C@H](CSC(C)(C)CC)N)O
• Canonical SMILES: CCC(SC[C@@H](C(=O)O)N)(C)C
• InChI: InChI=1S/C8H17NO2S/c1-4-8(2,3)12-5-6(9)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m0/s1
• InChIKey: RZKQYQDZHWKJKY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(2-methylbutan-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[(2-methylbutan-2-yl)sulfanyl]propanoic acid
• Synonyms: (R)-2-AMino-3-(tert-pentylthio)propanoic acid

Database IDs

• CAS Number: 312746-71-7

CALCULATED PROPERTIES

• Acid pKa: 2.7306356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1385565
• LogD (pH = 7.4): -1.1453534
• Log P: -1.1383431
• Molar Refractivity: 51.3518 cm^3
• Polarizability: 20.574272 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%