(2R)-3-{[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]diselanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38890
• Molecular Formular: C36H32N2O8Se2
• Molecular Mass: 778.56788
• Monoisotopic Mass: 780.04890799
• SMILES: [C@H](C[Se][Se]C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C[Se][Se]C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C36H32N2O8Se2/c39-33(40)31(37-35(43)45-17-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29)19-47-48-20-32(34(41)42)38-36(44)46-18-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30/h1-16,29-32H,17-20H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t31-,32-/m0/s1
• InChIKey: YAFZTYLRAFFJSX-ACHIHNKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]diselanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-{[(2R)-2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl]diselanyl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Di-Fmoc-seleno-L-cystine

Database IDs

• MDL Number: MFCD04974561
• PubChem SID: 161002197
• PubChem CID: 46737368

CALCULATED PROPERTIES

• Acid pKa: 2.5599415
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.08136748
• LogD (pH = 7.4): -1.9939635
• Log P: 5.2456
• Molar Refractivity: 193.6742 cm^3
• Polarizability: 66.7182 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false