(2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 152278
• Molecular Formular: C34H42N2O6
• Molecular Mass: 574.70708
• Monoisotopic Mass: 574.30428707
• SMILES: CC(C)CC(=C1C(=O)CC(CC1=O)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(CC(=C1C(=O)CC(CC1=O)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C34H42N2O6/c1-21(2)17-28(31-29(37)18-34(3,4)19-30(31)38)35-16-10-9-15-27(32(39)40)36-33(41)42-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-8,11-14,21,26-27,35H,9-10,15-20H2,1-4H3,(H,36,41)(H,39,40)/t27-/m0/s1
• InChIKey: PYCBVLUBTMHNPW-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Nα-Fmoc-Nε-[1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl]-L-lysine; Fmoc-Lys(Ddiv)-OH; Nα-芴甲氧羰基-Nε-[1-(4,4-二甲基-2,6-二氧代环己基亚甲基)-3-甲基丁基]-L-赖氨酸

Database IDs

• CAS Number: 204777-78-6
• MDL Number: MFCD01631658
• PubChem SID: 162246423; 24857555
• PubChem CID: 11071922

CALCULATED PROPERTIES

• Acid pKa: 3.8455226
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.2660418
• LogD (pH = 7.4): 2.6861074
• Log P: 5.9295964
• Molar Refractivity: 162.2152 cm^3
• Polarizability: 63.772404 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 13
• 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% (HPLC)
• Empirical Formula (Hill Notation): C34H42N2O6

DETAILS

Sigma Aldrich - 29207

Other Notes
Orthogonally protected lysine, the Ddiv protection is more stable to piperidine (Fmoc deprotection) than Dde1
Packaging
1 g in poly bottle