ethyl 2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetate

• ChemBase ID: 178580
• Molecular Formular: C23H27NO5S
• Molecular Mass: 429.52918
• Monoisotopic Mass: 429.16099397
• SMILES: c1ccccc1CC(C(=O)NCC(=O)OCC)CSCC(=O)c1cccc(c1)OC
• Canonical SMILES: CCOC(=O)CNC(=O)C(Cc1ccccc1)CSCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H27NO5S/c1-3-29-22(26)14-24-23(27)19(12-17-8-5-4-6-9-17)15-30-16-21(25)18-10-7-11-20(13-18)28-2/h4-11,13,19H,3,12,14-16H2,1-2H3,(H,24,27)
• InChIKey: SPYGHOBHISVFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetate
• IUPAC Traditional name: ethyl 2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetate
• Synonyms: N-[2-[[[2-(3-Methoxyphenyl)-2-oxoethyl]thio]methyl]-1-oxo-3-phenylpropyl]glycine Dicyclohexylamine Ethyl Ester; Thiorphan Methoxyacetophenone Derivative Ethyl Ester

Database IDs

• PubChem SID: 164234490
• PubChem CID: 71752541

CALCULATED PROPERTIES

• Acid pKa: 12.337821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1167924
• LogD (pH = 7.4): 3.116788
• Log P: 3.1167924
• Molar Refractivity: 117.8291 cm^3
• Polarizability: 45.950928 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T369525

Thiorphan (T369500) derivative.