(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{1-[(4-methylphenyl)diphenylmethyl]-1H-imidazol-4-yl}propanoic acid

• ChemBase ID: 156680
• Molecular Formular: C41H35N3O4
• Molecular Mass: 633.7343
• Monoisotopic Mass: 633.26275662
• SMILES: Cc1ccc(cc1)C(c1ccccc1)(c1ccccc1)n1cc(nc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)C(n1cnc(c1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H35N3O4/c1-28-20-22-31(23-21-28)41(29-12-4-2-5-13-29,30-14-6-3-7-15-30)44-25-32(42-27-44)24-38(39(45)46)43-40(47)48-26-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,25,27,37-38H,24,26H2,1H3,(H,43,47)(H,45,46)/t38-/m0/s1
• InChIKey: MNOCIIYDYLYWEU-LHEWISCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{1-[(4-methylphenyl)diphenylmethyl]-1H-imidazol-4-yl}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{1-[(4-methylphenyl)diphenylmethyl]imidazol-4-yl}propanoic acid
• Synonyms: Nα-Fmoc-N(im)-(4-methyltrityl)-L-histidine; Fmoc-His(Mtt)-OH; Nα-Fmoc-N(im)-(4-甲基三苯甲基)-L-组氨酸

Database IDs

• CAS Number: 133367-34-7
• MDL Number: MFCD00153358
• PubChem SID: 24871104; 162250817
• PubChem CID: 15138103

CALCULATED PROPERTIES

• Acid pKa: 3.5773318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.1674333
• LogD (pH = 7.4): 6.057975
• Log P: 7.225219
• Molar Refractivity: 186.5612 cm^3
• Polarizability: 72.743614 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 11
• 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: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C41H35N3O4