(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1H-indol-3-yl)acetic acid

• ChemBase ID: 809270
• Molecular Formular: C25H20N2O4
• Molecular Mass: 412.4373
• Monoisotopic Mass: 412.14230713
• SMILES: [C@@H](C(=O)O)(c1c[nH]c2c1cccc2)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1c[nH]c2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20N2O4/c28-24(29)23(20-13-26-22-12-6-5-11-19(20)22)27-25(30)31-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-13,21,23,26H,14H2,(H,27,30)(H,28,29)/t23-/m0/s1
• InChIKey: PVONFJZXFRKCPS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1H-indol-3-yl)acetic acid
• Synonyms: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(1H-INDOL-3-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7971554
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.806801
• LogD (pH = 7.4): 1.2480575
• Log P: 4.511744
• Molar Refractivity: 115.5276 cm^3
• Polarizability: 46.972767 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%