4-nitrophenyl (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})hexanoate

• ChemBase ID: 288403
• Molecular Formular: C22H33N3O8
• Molecular Mass: 467.51272
• Monoisotopic Mass: 467.22676503
• SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H](NC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H33N3O8/c1-21(2,3)32-19(27)23-14-8-7-9-17(24-20(28)33-22(4,5)6)18(26)31-16-12-10-15(11-13-16)25(29)30/h10-13,17H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t17-/m0/s1
• InChIKey: LYUXBTAUKJETMS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})hexanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2,6-bis[(tert-butoxycarbonyl)amino]hexanoate
• Synonyms: Boc-Lys(Boc)-ONP

Database IDs

• CAS Number: 2592-19-0
• MDL Number: MFCD00076961
• PubChem SID: 180673934
• PubChem CID: 13455305

CALCULATED PROPERTIES

• Acid pKa: 12.640634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0174193
• LogD (pH = 7.4): 4.0174174
• Log P: 4.0174193
• Molar Refractivity: 118.4227 cm^3
• Polarizability: 46.33754 Å^3
• Polar Surface Area: 146.1 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%