(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-carboxyethyl]diselanyl}propanoic acid

• ChemBase ID: 38885
• Molecular Formular: C16H28N2O8Se2
• Molecular Mass: 534.32212
• Monoisotopic Mass: 536.01760787
• SMILES: [C@H](C[Se][Se]C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)C[Se][Se]C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H28N2O8Se2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-/m0/s1
• InChIKey: UYSQAXKKQQGQNA-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-carboxyethyl]diselanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-{[(2R)-2-[(tert-butoxycarbonyl)amino]-2-carboxyethyl]diselanyl}propanoic acid
• Synonyms: Di-Boc-seleno-L-cystine

Database IDs

• MDL Number: MFCD04974560
• PubChem SID: 161002192
• PubChem CID: 11497610

CALCULATED PROPERTIES

• Acid pKa: 2.4929883
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.9356885
• LogD (pH = 7.4): -6.912912
• Log P: 0.341
• Molar Refractivity: 115.2606 cm^3
• Polarizability: 35.926556 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false