(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2,4,6-trimethylphenyl)propanoic acid

• ChemBase ID: 809383
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: C(=O)([C@H](Cc1c(cc(cc1C)C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c(C)cc(cc1C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO4/c1-16-12-17(2)23(18(3)13-16)14-25(26(29)30)28-27(31)32-15-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)24/h4-13,24-25H,14-15H2,1-3H3,(H,28,31)(H,29,30)/t25-/m0/s1
• InChIKey: UTXLNEMJEMLCKI-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2,4,6-trimethylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2,4,6-trimethylphenyl)propanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(2,4,6-TRIMETHYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.026738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7580795
• LogD (pH = 7.4): 3.0983746
• Log P: 6.2419076
• Molar Refractivity: 124.3197 cm^3
• Polarizability: 48.897507 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%