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

• ChemBase ID: 813168
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N([C@@H](CC1CCNCC1)C(=O)O)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC1CCNCC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H26N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21,24H,9-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: AYIKKCPZENOERY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(piperidin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid
• Synonyms: N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-3-PIPERIDIN-4-YLALANINE

CALCULATED PROPERTIES

• Acid pKa: 3.6220965
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6832717
• LogD (pH = 7.4): 0.687519
• Log P: 0.687692
• Molar Refractivity: 109.4809 cm^3
• Polarizability: 44.002422 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%