(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-hydroxybutanoic acid

• ChemBase ID: 811819
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: N([C@H](CCO)C(=O)O)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO5/c21-10-9-17(18(22)23)20-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17,21H,9-11H2,(H,20,24)(H,22,23)/t17-/m1/s1
• InChIKey: YFCXLWRCVZSPCF-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-hydroxybutanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxybutanoic acid
• Synonyms: N-[(9H-FLUOREN-9YL METHOXY)CARBONYL]-D-HOMOSERINE

Database IDs

• CAS Number: 461692-98-8

CALCULATED PROPERTIES

• Acid pKa: 3.699474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2590519
• LogD (pH = 7.4): -1.2473185
• Log P: 2.0583668
• Molar Refractivity: 90.9862 cm^3
• Polarizability: 36.458607 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%