2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(triphenylmethoxy)butanoic acid

• ChemBase ID: 39205
• Molecular Formular: C38H33NO5
• Molecular Mass: 583.67232
• Monoisotopic Mass: 583.23587316
• SMILES: C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H33NO5/c40-36(41)35(39-37(42)43-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-44-38(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,39,42)(H,40,41)
• InChIKey: QUTREFXHXPNEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(triphenylmethoxy)butanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(triphenylmethoxy)butanoic acid
• Synonyms: Fmoc-DL-2-amino-4-trityloxybutanoic acid

Database IDs

• MDL Number: MFCD04974563
• PubChem SID: 161002512
• PubChem CID: 13943581

CALCULATED PROPERTIES

• Acid pKa: 3.8048303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.160918
• LogD (pH = 7.4): 4.598291
• Log P: 7.8584485
• Molar Refractivity: 170.7876 cm^3
• Polarizability: 67.18247 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false