(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[4-(propan-2-yl)phenyl]acetic acid

• ChemBase ID: 809036
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)C(C)C)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)C(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO4/c1-16(2)17-11-13-18(14-12-17)24(25(28)29)27-26(30)31-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,16,23-24H,15H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: NOUDRWBADQMWBS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[4-(propan-2-yl)phenyl]acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(4-isopropylphenyl)acetic acid
• Synonyms: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(4-ISOPROPYL-PHENYL)-ACETIC ACID

CALCULATED PROPERTIES

• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 3.8510005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0050364
• LogD (pH = 7.4): 2.419775
• Log P: 5.6579914
• Molar Refractivity: 118.6319 cm^3
• Polarizability: 47.2047 Å^3

PROPERTIES

Product Information

• Purity: 98%