(2S)-3-(2H-1,3-benzodioxol-5-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 810493
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: C(=O)([C@H](Cc1cc2c(OCO2)cc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc2c(c1)OCO2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO6/c27-24(28)21(11-15-9-10-22-23(12-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20-21H,11,13-14H2,(H,26,29)(H,27,28)/t21-/m0/s1
• InChIKey: DBRIPJFWEWCYMW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2H-1,3-benzodioxol-5-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-3-(2H-1,3-benzodioxol-5-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-BENZO[1,3]DIOXOL-5-YL-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.438059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.27374
• LogD (pH = 7.4): 0.93190014
• Log P: 4.324877
• Molar Refractivity: 114.963 cm^3
• Polarizability: 46.0529 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%