(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)carbamoyl]propanoic acid

• ChemBase ID: 38417
• Molecular Formular: C38H32N2O5
• Molecular Mass: 596.67108
• Monoisotopic Mass: 596.23112213
• SMILES: N(C(=O)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m1/s1
• InChIKey: KJYAFJQCGPUXJY-UUWRZZSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(triphenylmethylcarbamoyl)propanoic acid
• Synonyms: N-Alpha-Fmoc-N-beta-trityl-D-asparagine

Database IDs

• CAS Number: 180570-71-2
• MDL Number: MFCD00151919
• PubChem SID: 161001724
• PubChem CID: 24820182

CALCULATED PROPERTIES

• Acid pKa: 3.7839086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.2594547
• LogD (pH = 7.4): 3.7074907
• Log P: 6.977194
• Molar Refractivity: 172.3816 cm^3
• Polarizability: 67.686104 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false