(2S,3R)-3-(acetyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 796884
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(=O)([C@H]([C@@H](C)OC(=O)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H]([C@H](OC(=O)C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO6/c1-12(28-13(2)23)19(20(24)25)22-21(26)27-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,12,18-19H,11H2,1-2H3,(H,22,26)(H,24,25)/t12-,19+/m1/s1
• InChIKey: ZITLPPLNBYOLDJ-BLVKFPJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-(acetyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S,3R)-3-(acetyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (2S,3R)-2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-3-acetoxybutanoic acid

Database IDs

• CAS Number: 181817-14-1

CALCULATED PROPERTIES

• Acid pKa: 3.6128814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9731775
• LogD (pH = 7.4): -0.4823936
• Log P: 2.8561075
• Molar Refractivity: 99.6911 cm^3
• Polarizability: 40.296688 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%