2-{2-[({2-[3-(13C,2H3)methoxyphenyl]-2-oxoethyl}sulfanyl)methyl]-3-phenylpropanamido}acetic acid

• ChemBase ID: 178578
• Molecular Formular: C21H23NO5S
• Molecular Mass: 402.46867484
• Monoisotopic Mass: 402.13304868
• SMILES: c1ccccc1CC(C(=O)NCC(=O)O)CSCC(=O)c1cccc(c1)O[13CH3]
• Canonical SMILES: [13CH3]Oc1cccc(c1)C(=O)CSCC(C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H23NO5S/c1-27-18-9-5-8-16(11-18)19(23)14-28-13-17(21(26)22-12-20(24)25)10-15-6-3-2-4-7-15/h2-9,11,17H,10,12-14H2,1H3,(H,22,26)(H,24,25)/i1+1
• InChIKey: LYFBMQMMAFLEHC-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[({2-[3-(^1^3C,^2H₃)methoxyphenyl]-2-oxoethyl}sulfanyl)methyl]-3-phenylpropanamido}acetic acid
• IUPAC Traditional name: {2-[({2-[3-(^1^3C,^2H₃)methoxyphenyl]-2-oxoethyl}sulfanyl)methyl]-3-phenylpropanamido}acetic acid
• Synonyms: N-[2-[[[2-(3-Methoxyphenyl)-2-oxoethyl]thio]methyl]-1-oxo-3-phenylpropyl]glycine-13C,d3; Thiorphan Methoxyacetophenone-13C,d3 Derivative

Database IDs

• CAS Number: 1329837-24-2
• PubChem SID: 164234488
• PubChem CID: 71752539

CALCULATED PROPERTIES

• Acid pKa: 3.7643094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87741476
• LogD (pH = 7.4): -0.6643205
• Log P: 2.6140904
• Molar Refractivity: 108.3114 cm^3
• Polarizability: 42.02532 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T369522

Labelled Thiorphan (T369500) derivative.