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

• ChemBase ID: 809042
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)C(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO4/c1-27(2,3)18-14-12-17(13-15-18)24(25(29)30)28-26(31)32-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-15,23-24H,16H2,1-3H3,(H,28,31)(H,29,30)/t24-/m0/s1
• InChIKey: VDZMCRCBQQIHRK-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-tert-butylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (S)-(4-tert-butylphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (S)-(4-TERT-BUTYL-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8854716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.338337
• LogD (pH = 7.4): 2.737002
• Log P: 5.9580383
• Molar Refractivity: 123.107 cm^3
• Polarizability: 49.04859 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%