(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(4-methylphenyl)diphenylmethyl]amino}pentanoic acid

• ChemBase ID: 38723
• Molecular Formular: C40H38N2O4
• Molecular Mass: 610.74072
• Monoisotopic Mass: 610.28315771
• SMILES: N(C(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)CCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C40H38N2O4/c1-28-22-24-31(25-23-28)40(29-13-4-2-5-14-29,30-15-6-3-7-16-30)41-26-12-21-37(38(43)44)42-39(45)46-27-36-34-19-10-8-17-32(34)33-18-9-11-20-35(33)36/h2-11,13-20,22-25,36-37,41H,12,21,26-27H2,1H3,(H,42,45)(H,43,44)/t37-/m1/s1
• InChIKey: RRYSGISHZIBOJC-DIPNUNPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(4-methylphenyl)diphenylmethyl]amino}pentanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(4-methylphenyl)diphenylmethyl]amino}pentanoic acid
• Synonyms: Fmoc-(Nd-4-methyltrityl)-D-ornithine

Database IDs

• MDL Number: MFCD00797879
• PubChem SID: 161002030
• PubChem CID: 46737310

CALCULATED PROPERTIES

• Acid pKa: 3.4895356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.097628
• LogD (pH = 7.4): 6.072826
• Log P: 6.0992093
• Molar Refractivity: 182.1543 cm^3
• Polarizability: 71.66056 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false