2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 178577
• Molecular Formular: C33H46N2O5S
• Molecular Mass: 582.79374
• Monoisotopic Mass: 582.31274358
• SMILES: C1CCCC(C1)NC1CCCCC1.c1ccccc1CC(C(=O)NCC(=O)O)CSCC(=O)c1cccc(c1)OC
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COc1cccc(c1)C(=O)CSCC(C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H23NO5S.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-9,11,17H,10,12-14H2,1H3,(H,22,26)(H,24,25);11-13H,1-10H2
• InChIKey: YIYABMWZLQZIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: [2-({[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}methyl)-3-phenylpropanamido]acetic acid; dicha
• Synonyms: N-[2-[[[2-(3-Methoxyphenyl)-2-oxoethyl]thio]methyl]-1-oxo-3-phenylpropyl]glycine Dicyclohexylamine; Thiorphan Methoxyacetophenone Derivative Dicyclohexylamine Salt (85%)

Database IDs

• PubChem SID: 164234487
• PubChem CID: 71752537

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: 42.024296 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 97-104°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T369520

Thiorphan (T369500) derivative.