(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid

• ChemBase ID: 39193
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: [C@@H](C(C)(C)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(O)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO5/c1-20(2,25)17(18(22)23)21-19(24)26-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17,25H,11H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: KIOMNBRJPAICIT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid
• Synonyms: Fmoc-(R)-2-amino-3-hydroxy-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD02682577
• PubChem SID: 161002500
• PubChem CID: 46737421

CALCULATED PROPERTIES

• Acid pKa: 3.7187662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9148829
• LogD (pH = 7.4): -0.60225654
• Log P: 2.6955588
• Molar Refractivity: 95.1778 cm^3
• Polarizability: 38.29855 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false