(3S)-3-(4-ethylphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 811404
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C26H25NO4/c1-2-17-11-13-18(14-12-17)24(15-25(28)29)27-26(30)31-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: XQIHJDOSYYWKQV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.3913603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3162355
• LogD (pH = 7.4): 2.5611482
• Log P: 5.455796
• Molar Refractivity: 118.7076 cm^3
• Polarizability: 47.206936 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%