2,5-dioxopyrrolidin-1-yl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 152126
• Molecular Formular: C26H29N3O8
• Molecular Mass: 511.52376
• Monoisotopic Mass: 511.1954649
• SMILES: c1ccc(cc1)COC(=O)NCCCC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29N3O8/c30-22-14-15-23(31)29(22)37-24(32)21(28-26(34)36-18-20-11-5-2-6-12-20)13-7-8-16-27-25(33)35-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,27,33)(H,28,34)/t21-/m0/s1
• InChIKey: LHOAUCZIIQFZMI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
• Synonyms: Nα,Nε-Di-Z-L-lysine hydroxysuccinimide ester; Z-Lys(Z)-OSu; Nα,Nε-二-Z-L-赖氨酸羟基琥珀酰亚胺酯

Database IDs

• CAS Number: 21160-83-8
• MDL Number: MFCD00057964
• Beilstein Number: 1559792
• PubChem SID: 24890360; 162246271
• PubChem CID: 11375677

CALCULATED PROPERTIES

• Acid pKa: 13.032764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.984195
• LogD (pH = 7.4): 2.9841943
• Log P: 2.984195
• Molar Refractivity: 129.7233 cm^3
• Polarizability: 50.9265 Å^3
• Polar Surface Area: 140.34 Å^2
• Rotatable Bonds: 15
• 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: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C26H29N3O8

DETAILS

Sigma Aldrich - 96885

Packaging
5 g in poly bottle