(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 807728
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: C(=O)(C[C@@H](c1c[nH]c2c1cccc2)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](c1c[nH]c2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22N2O4/c29-25(30)13-24(21-14-27-23-12-6-5-11-20(21)23)28-26(31)32-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1
• InChIKey: WGGNNGXJQUJDOZ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (S)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.3681216
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4354966
• LogD (pH = 7.4): 1.6841974
• Log P: 4.5965676
• Molar Refractivity: 120.1519 cm^3
• Polarizability: 48.81924 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%