(4-nitrophenyl)methyl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 162181
• Molecular Formular: C29H31N3O8
• Molecular Mass: 549.57174
• Monoisotopic Mass: 549.21111497
• SMILES: N(CCCC[C@@H](C(=O)OCc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccc(cc1)[N+](=O)[O-])CCCCNC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H31N3O8/c33-27(38-19-24-14-16-25(17-15-24)32(36)37)26(31-29(35)40-21-23-11-5-2-6-12-23)13-7-8-18-30-28(34)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,30,34)(H,31,35)/t26-/m0/s1
• InChIKey: CKNHRHSELWMUNF-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methyl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: (4-nitrophenyl)methyl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
• Synonyms: N,N'-Bis(benzyloxycarbonyl)-L-lysine 4-Nitrobenzyl Ester

Database IDs

• CAS Number: 1331899-68-3
• PubChem SID: 162256316
• PubChem CID: 57366356

CALCULATED PROPERTIES

• Acid pKa: 12.798692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.424961
• LogD (pH = 7.4): 5.4249597
• Log P: 5.424961
• Molar Refractivity: 145.8759 cm^3
• Polarizability: 56.240704 Å^3
• Polar Surface Area: 148.78 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B410910

Protected Lysine