methyl (2R)-3-sulfanyl-2-(trifluoroacetamido)propanoate

• ChemBase ID: 93423
• Molecular Formular: C6H8F3NO3S
• Molecular Mass: 231.1928296
• Monoisotopic Mass: 231.01769878
• SMILES: O(C(=O)[C@H](CS)NC(=O)C(F)(F)F)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C(F)(F)F)CS
• InChI: InChI=1S/C6H8F3NO3S/c1-13-4(11)3(2-14)10-5(12)6(7,8)9/h3,14H,2H2,1H3,(H,10,12)/t3-/m0/s1
• InChIKey: VWGSQMAKRLENER-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-sulfanyl-2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: methyl (2R)-3-sulfanyl-2-(trifluoroacetamido)propanoate
• Synonyms: N-Trifluoroacetyl-L-cysteine methyl ester

Database IDs

• CAS Number: 1577-62-4
• MDL Number: MFCD00055581
• PubChem SID: 162080108
• PubChem CID: 2776915

CALCULATED PROPERTIES

• Acid pKa: 4.8427963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0045183725
• LogD (pH = 7.4): -0.36754474
• Log P: 0.56690997
• Molar Refractivity: 43.4467 cm^3
• Polarizability: 16.613163 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store in freezer