(2S,3S)-3-ethoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39188
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: [C@H]([C@@H](OCC)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCO[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO5/c1-3-26-13(2)19(20(23)24)22-21(25)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1
• InChIKey: CUBBXMGQJYSGLW-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-ethoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S,3S)-3-ethoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(2S,3S)-2-amino-3-ethoxybutanoic acid

Database IDs

• MDL Number: MFCD02682571
• PubChem SID: 161002495
• PubChem CID: 46737418

CALCULATED PROPERTIES

• Acid pKa: 3.7768552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6903641
• LogD (pH = 7.4): 0.14205773
• Log P: 3.4149165
• Molar Refractivity: 100.0394 cm^3
• Polarizability: 40.21151 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false