(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 152206
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1
• InChIKey: UMRUUWFGLGNQLI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Nα-Fmoc-Nε-Boc-L-lysine; Fmoc-Lys(Boc)-OH; Nα-芴甲氧羰基-Nε-叔丁氧羰基-L-赖氨酸

Database IDs

• CAS Number: 71989-26-9
• EC Number: 276-256-4
• MDL Number: MFCD00037138
• Beilstein Number: 4217767
• PubChem SID: 162246351; 24871225
• PubChem CID: 2724628

CALCULATED PROPERTIES

• Acid pKa: 3.64854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5570035
• LogD (pH = 7.4): 1.0800352
• Log P: 4.405514
• Molar Refractivity: 126.7623 cm^3
• Polarizability: 50.63361 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -12±1°, c = 1% in DMF

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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C26H32N2O6

DETAILS

Sigma Aldrich - 47624

Packaging
1, 10, 25 g in glass bottle