(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 152538
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: C=CCOC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: C=CCOC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H28N2O6/c1-2-15-32-24(30)26-14-8-7-13-22(23(28)29)27-25(31)33-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-6,9-12,21-22H,1,7-8,13-16H2,(H,26,30)(H,27,31)(H,28,29)/t22-/m0/s1
• InChIKey: OJBNDXHENJDCBA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid
• Synonyms: Nα-Fmoc-Nε-Alloc-L-lysine; Fmoc-Lys(Alloc)-OH; Nα-芴甲氧羰基-Nε-烯丙氧羰基-L-赖氨酸

Database IDs

• CAS Number: 146982-27-6
• MDL Number: MFCD00190872
• Beilstein Number: 5893081
• PubChem SID: 24871176; 162246683
• PubChem CID: 11123257

CALCULATED PROPERTIES

• Acid pKa: 3.64854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2342937
• LogD (pH = 7.4): 0.7573254
• Log P: 4.082804
• Molar Refractivity: 122.1194 cm^3
• Polarizability: 48.55102 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• 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: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C25H28N2O6

DETAILS

Sigma Aldrich - 47583

Packaging
1, 5 g in glass bottle