(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid; cyclohexanamine

• ChemBase ID: 156722
• Molecular Formular: C32H40N4O6
• Molecular Mass: 576.6832
• Monoisotopic Mass: 576.29478502
• SMILES: CC(C)(C)OC(=O)n1cc(nc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2.C1CCC(CC1)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ncn(c1)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2.NC1CCCCC1
• InChI: InChI=1S/C26H27N3O6.C6H13N/c1-26(2,3)35-25(33)29-13-16(27-15-29)12-22(23(30)31)28-24(32)34-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;7-6-4-2-1-3-5-6/h4-11,13,15,21-22H,12,14H2,1-3H3,(H,28,32)(H,30,31);6H,1-5,7H2/t22-;/m0./s1
• InChIKey: UDEXYAHZNOKVIG-FTBISJDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid; cyclohexanamine
• IUPAC Traditional name: (2S)-3-[1-(tert-butoxycarbonyl)imidazol-4-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid; cyclohexylamine
• Synonyms: Nα-Fmoc-N(im)-Boc-L-histidine cyclohexylammonium salt; Nim-Boc-Nα-Fmoc-L-histidine cyclohexylammonium salt; Fmoc-His(Boc)-OH cyclohexylammonium salt; Nα-Fmoc-N(im)-Boc-L-组氨酸 环己铵盐; Nim-叔丁氧羰基-Nα-芴甲氧羰基-L-组氨酸 环己铵盐; Fmoc-His(Boc)-OH 环己铵盐

Database IDs

• CAS Number: 210820-99-8
• MDL Number: MFCD00153357
• PubChem SID: 24871086; 162250859
• PubChem CID: 16213171

CALCULATED PROPERTIES

• Acid pKa: 2.9944253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3492417
• LogD (pH = 7.4): 0.16522251
• Log P: 2.9098737
• Molar Refractivity: 126.2726 cm^3
• Polarizability: 50.3639 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 9
• 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: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C26H27N3O6 · C6H13N