tert-butyl (2R)-3-{[(2R)-3-(tert-butoxy)-2-(2H3)acetamido-3-oxopropyl]disulfanyl}-2-(2H3)acetamidopropanoate

• ChemBase ID: 166759
• Molecular Formular: C18H32N2O6S2
• Molecular Mass: 436.58648
• Monoisotopic Mass: 436.17017875
• SMILES: [C@H](CSSC[C@@H](C(=O)OC(C)(C)C)NC(=O)C)(C(=O)OC(C)(C)C)NC(=O)C
• Canonical SMILES: O=C([C@@H](NC(=O)C)CSSC[C@@H](C(=O)OC(C)(C)C)NC(=O)C)OC(C)(C)C
• InChI: InChI=1S/C18H32N2O6S2/c1-11(21)19-13(15(23)25-17(3,4)5)9-27-28-10-14(20-12(2)22)16(24)26-18(6,7)8/h13-14H,9-10H2,1-8H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1
• InChIKey: CJMDURFWZHENFZ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-3-{[(2R)-3-(tert-butoxy)-2-(^2H₃)acetamido-3-oxopropyl]disulfanyl}-2-(^2H₃)acetamidopropanoate
• IUPAC Traditional name: tert-butyl (2R)-3-{[(2R)-3-(tert-butoxy)-2-(^2H₃)acetamido-3-oxopropyl]disulfanyl}-2-(^2H₃)acetamidopropanoate
• Synonyms: N,N’-Diacetyl-L-cystine 1,1’-Bis(1,1-dimethylethyl) Ester-d6; N,N'-Diacetyl-L-cystine Bis(tert-Butyl) Diester-d6

Database IDs

• PubChem SID: 162260892
• PubChem CID: 71315868

CALCULATED PROPERTIES

• Acid pKa: 11.667961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6645161
• LogD (pH = 7.4): 0.6644957
• Log P: 0.66451645
• Molar Refractivity: 110.9088 cm^3
• Polarizability: 44.093918 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D312517

Protected L-Cysteine disulfide.