(2S)-3-{1-[(benzyloxy)methyl]-1H-imidazol-5-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 130902
• Molecular Formular: C29H27N3O5
• Molecular Mass: 497.54178
• Monoisotopic Mass: 497.19507098
• SMILES: c1ccc(cc1)COCn1cncc1C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cncn1COCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H27N3O5/c33-28(34)27(14-21-15-30-18-32(21)19-36-16-20-8-2-1-3-9-20)31-29(35)37-17-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,15,18,26-27H,14,16-17,19H2,(H,31,35)(H,33,34)/t27-/m0/s1
• InChIKey: CJBFCDKGOPEUOF-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(benzyloxy)methyl]-1H-imidazol-5-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{3-[(benzyloxy)methyl]imidazol-4-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Nα-Fmoc-π-Bom-L-histidine; Nα-Fmoc-N(im)-benzyloxymethyl-L-histidine; Fmoc-His(Bom)-OH; Nα-Fmoc-π-Bom-L-组氨酸; Nα-Fmoc-N(im)-苄氧基甲基-L-组氨酸

Database IDs

• CAS Number: 84891-19-0
• MDL Number: MFCD00077059
• PubChem SID: 162225180; 24871010
• PubChem CID: 56777366

CALCULATED PROPERTIES

• Acid pKa: 3.5175319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4164307
• LogD (pH = 7.4): 2.3954964
• Log P: 3.460773
• Molar Refractivity: 137.5011 cm^3
• Polarizability: 54.365536 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C29H27N3O5