(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(2,4,6-trimethylphenyl)butanoic acid

• ChemBase ID: 809706
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: C(=O)([C@H](CCc1c(cc(cc1C)C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1c(C)cc(cc1C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO4/c1-17-14-18(2)20(19(3)15-17)12-13-26(27(30)31)29-28(32)33-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,14-15,25-26H,12-13,16H2,1-3H3,(H,29,32)(H,30,31)/t26-/m0/s1
• InChIKey: HHKQRTADNXHJAS-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(2,4,6-trimethylphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2,4,6-trimethylphenyl)butanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-(2,4,6-TRIMETHYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.067803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2419724
• LogD (pH = 7.4): 3.5675776
• Log P: 6.686476
• Molar Refractivity: 128.9207 cm^3
• Polarizability: 50.74247 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%