methyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

• ChemBase ID: 159495
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: c1ccccc1CC(C(=O)NCC(=O)OC)CSC(=O)C
• Canonical SMILES: COC(=O)CNC(=O)C(Cc1ccccc1)CSC(=O)C
• InChI: InChI=1S/C15H19NO4S/c1-11(17)21-10-13(8-12-6-4-3-5-7-12)15(19)16-9-14(18)20-2/h3-7,13H,8-10H2,1-2H3,(H,16,19)
• InChIKey: ZZQJPPJIRYFBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate
• IUPAC Traditional name: methyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate
• Synonyms: (+/-)-N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester; N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester

Database IDs

• CAS Number: 81110-05-6
• PubChem SID: 162253630
• PubChem CID: 6915716

CALCULATED PROPERTIES

• Acid pKa: 12.538715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4503657
• LogD (pH = 7.4): 1.4503629
• Log P: 1.4503657
• Molar Refractivity: 81.3848 cm^3
• Polarizability: 32.073742 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellowish Liquid

DETAILS

Toronto Research Chemicals - A188760

Intermediate for the synthesis of Thiorphan.