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

• ChemBase ID: 103263
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)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: JYEVQYFWINBXJU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Fmoc-Lys(Boc)-OH; N-ε-FMOC-α-t-BOC-L-LYSINE; Nα-Boc-Nε-Fmoc-L-lysine; Boc-Lys(Fmoc)-OH; N-Boc-N'-Fmoc-L-Lysine; Nα-Boc-Nε-Fmoc-L-赖氨酸

Database IDs

• CAS Number: 84624-27-1
• MDL Number: MFCD00062032
• Beilstein Number: 3576584
• PubChem SID: 162105826; 24849430
• PubChem CID: 10983524

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.670811
• LogD (pH = 7.4): 1.1279998
• 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 +3.3±0.5°, c = 1% in ethyl acetate

Safety Information

• Storage Condition: 0°C
• 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: ≥99.0% (sum of enantiomers, TLC)
• Empirical Formula (Hill Notation): C26H32N2O6

DETAILS

Sigma Aldrich - 15435

Packaging
5 g in poly bottle