2-[(1-carboxy-2-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}ethyl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoic acid

• ChemBase ID: 178538
• Molecular Formular: C36H40N2O6S2
• Molecular Mass: 660.8426
• Monoisotopic Mass: 660.23277901
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC(SSC(Cc1ccc(OCCc2ncc(cc2)CC)cc1)C(=O)O)C(=O)O)CC
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)CC(C(=O)O)SSC(C(=O)O)Cc1ccc(cc1)OCCc1ccc(cn1)CC
• InChI: InChI=1S/C36H40N2O6S2/c1-3-25-5-11-29(37-23-25)17-19-43-31-13-7-27(8-14-31)21-33(35(39)40)45-46-34(36(41)42)22-28-9-15-32(16-10-28)44-20-18-30-12-6-26(4-2)24-38-30/h5-16,23-24,33-34H,3-4,17-22H2,1-2H3,(H,39,40)(H,41,42)
• InChIKey: NFIBWZBYFXKDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-carboxy-2-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}ethyl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoic acid
• IUPAC Traditional name: 2-[(1-carboxy-2-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}ethyl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoic acid
• Synonyms: α-Thio-4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzenepropanoic Acid Disulfide

Database IDs

• PubChem SID: 164234448
• PubChem CID: 46188020

CALCULATED PROPERTIES

• Acid pKa: 3.394605
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.609197
• LogD (pH = 7.4): 1.8184217
• Log P: 4.8895926
• Molar Refractivity: 182.852 cm^3
• Polarizability: 71.33529 Å^3
• Polar Surface Area: 118.84 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid