(2R)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 156545
• Molecular Formular: C31H36N2O6
• Molecular Mass: 532.62734
• Monoisotopic Mass: 532.25733688
• SMILES: CC(=C1C(=O)CC(CC1=O)(C)C)NCCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCCNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H36N2O6/c1-19(28-26(34)16-31(2,3)17-27(28)35)32-15-9-8-14-25(29(36)37)33-30(38)39-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,24-25,32H,8-9,14-18H2,1-3H3,(H,33,38)(H,36,37)/t25-/m1/s1
• InChIKey: ZPSRBXWVBNVFTO-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2R)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Nα-Fmoc-Nε-Dde-D-lysine; Nα-Fmoc-Nε-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-D-lysine; Fmoc-D-Lys(Dde)-OH; Nα-Fmoc-Nε-Dde-D-赖氨酸; Nα-Fmoc-Nε-[1-(4,4-二甲基-2,6-二氧代环己亚基)乙基]-D-赖氨酸

Database IDs

• MDL Number: MFCD01862894
• Beilstein Number: 9457462
• PubChem SID: 24846399; 162250682
• PubChem CID: 16211155

CALCULATED PROPERTIES

• Acid pKa: 3.9166565
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0825472
• LogD (pH = 7.4): 1.4688296
• Log P: 4.6754866
• Molar Refractivity: 148.5416 cm^3
• Polarizability: 58.24816 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 11
• 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C31H36N2O6