methyl 2-[(2S)-3-sulfanyl-2-(trifluoroacetamido)propanamido]acetate

• ChemBase ID: 98057
• Molecular Formular: C8H11F3N2O4S
• Molecular Mass: 288.2441496
• Monoisotopic Mass: 288.0391625
• SMILES: N(C(=O)C(F)(F)F)[C@H](CS)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)[C@H](NC(=O)C(F)(F)F)CS
• InChI: InChI=1S/C8H11F3N2O4S/c1-17-5(14)2-12-6(15)4(3-18)13-7(16)8(9,10)11/h4,18H,2-3H2,1H3,(H,12,15)(H,13,16)/t4-/m1/s1
• InChIKey: CXZMJKWCYBWNTN-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-3-sulfanyl-2-(trifluoroacetamido)propanamido]acetate
• IUPAC Traditional name: methyl 2-[(2S)-3-sulfanyl-2-(trifluoroacetamido)propanamido]acetate
• Synonyms: N-(N-Trifluoroacetyl-L-cysteinyl)glycine methyl ester

Database IDs

• CAS Number: 75290-62-9
• MDL Number: MFCD00145016
• PubChem SID: 162084523
• PubChem CID: 13042182

CALCULATED PROPERTIES

• Acid pKa: 5.118474
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.96544296
• LogD (pH = 7.4): -1.4651842
• Log P: -0.5383733
• Molar Refractivity: 56.2502 cm^3
• Polarizability: 21.550829 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant