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

• ChemBase ID: 287106
• Molecular Formular: C25H31N3O8
• Molecular Mass: 501.52894
• Monoisotopic Mass: 501.21111497
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
• InChIKey: FZHFJIODNQYXRK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2389-46-0
• MDL Number: MFCD00056137
• PubChem SID: 180672637
• PubChem CID: 14019418

CALCULATED PROPERTIES

• Acid pKa: 12.74117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.687933
• LogD (pH = 7.4): 4.687931
• Log P: 4.687933
• Molar Refractivity: 129.2297 cm^3
• Polarizability: 50.359352 Å^3
• Polar Surface Area: 146.1 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%