(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid

• ChemBase ID: 39558
• Molecular Formular: C41H35N3O4
• Molecular Mass: 633.7343
• Monoisotopic Mass: 633.26275662
• SMILES: c1n(cnc1C[C@@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N([C@@H](C(=O)O)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C41H35N3O4/c1-43(40(47)48-27-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)38(39(45)46)25-32-26-44(28-42-32)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,26,28,37-38H,25,27H2,1H3,(H,45,46)/t38-/m1/s1
• InChIKey: JWVLJHMKVOZWMC-KXQOOQHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-[1-(triphenylmethyl)imidazol-4-yl]propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-N-im-trityl-D-histidine

Database IDs

• MDL Number: MFCD04974258
• PubChem SID: 161002865
• PubChem CID: 45934239

CALCULATED PROPERTIES

• Acid pKa: 3.5966184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.8786764
• LogD (pH = 7.4): 5.7688975
• Log P: 6.9367247
• Molar Refractivity: 186.4167 cm^3
• Polarizability: 72.82323 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false