(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3-methoxyphenyl)butanoic acid

• ChemBase ID: 809530
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: C(=O)([C@H](CCc1cc(ccc1)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cccc(c1)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-31-18-8-6-7-17(15-18)13-14-24(25(28)29)27-26(30)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-12,15,23-24H,13-14,16H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: RPVNNQLYFQJIOS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3-methoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-methoxyphenyl)butanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-(3-METHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7513752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2393715
• LogD (pH = 7.4): 1.7045009
• Log P: 4.9885406
• Molar Refractivity: 120.2603 cm^3
• Polarizability: 47.950672 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%