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

• ChemBase ID: 152133
• Molecular Formular: C28H29N3O8
• Molecular Mass: 535.54516
• Monoisotopic Mass: 535.1954649
• SMILES: c1ccc(cc1)COC(=O)NCCCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H29N3O8/c32-26(39-24-16-14-23(15-17-24)31(35)36)25(30-28(34)38-20-22-11-5-2-6-12-22)13-7-8-18-29-27(33)37-19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25H,7-8,13,18-20H2,(H,29,33)(H,30,34)/t25-/m0/s1
• InChIKey: DQKARZJTYUBTMX-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
• Synonyms: Nα,Nε-di-Z-L-lysine 4-nitrophenyl ester; Z-Lys(Z)-ONp; Z-Lys(Z)-ONp; Nα,Nε-二-Z-L-赖氨酸 4-硝基苯酯

Database IDs

• CAS Number: 21160-82-7
• EC Number: 244-251-6
• MDL Number: MFCD00024657
• Beilstein Number: 2319702
• PubChem SID: 162246278; 24890362
• PubChem CID: 13817488

CALCULATED PROPERTIES

• Acid pKa: 12.730172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.3584466
• LogD (pH = 7.4): 5.3584447
• Log P: 5.3584466
• Molar Refractivity: 140.0367 cm^3
• Polarizability: 54.391083 Å^3
• Polar Surface Area: 146.1 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C28H29N3O8

DETAILS

Sigma Aldrich - 96893

Packaging
5 g in poly bottle