ethyl 4-[(2R)-2-[bis(2H3)methylamino]-3-methoxy-3-oxopropyl]-2-[(ethoxycarbonyl)sulfanyl]-1H-imidazole-1-carboxylate

• ChemBase ID: 168287
• Molecular Formular: C15H23N3O6S
• Molecular Mass: 373.42462
• Monoisotopic Mass: 373.13075647
• SMILES: c1(n(cc(n1)C[C@@H](N(C)C)C(=O)OC)C(=O)OCC)SC(=O)OCC
• Canonical SMILES: CCOC(=O)n1cc(nc1SC(=O)OCC)C[C@H](C(=O)OC)N(C)C
• InChI: InChI=1S/C15H23N3O6S/c1-6-23-14(20)18-9-10(8-11(17(3)4)12(19)22-5)16-13(18)25-15(21)24-7-2/h9,11H,6-8H2,1-5H3/t11-/m1/s1
• InChIKey: UBOPOYZHEHKAKR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2R)-2-[bis(^2H₃)methylamino]-3-methoxy-3-oxopropyl]-2-[(ethoxycarbonyl)sulfanyl]-1H-imidazole-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(2R)-2-[bis(^2H₃)methylamino]-3-methoxy-3-oxopropyl]-2-[(ethoxycarbonyl)sulfanyl]imidazole-1-carboxylate
• Synonyms: 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidine-d6 Methyl Ester; N(Im)-Ethoxycarbonyl-S-ethoxycarbonyl N-Desmethyl L-Ergothioneine-d6 Methyl Ester

Database IDs

• PubChem SID: 162262419
• PubChem CID: 71316498

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3812962
• LogD (pH = 7.4): 1.9721942
• Log P: 1.9885637
• Molar Refractivity: 91.3954 cm^3
• Polarizability: 36.273636 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Dark Brown Oil

DETAILS

Toronto Research Chemicals - E890372

Intermediate in the production of labelled L-Ergothioneine