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

• ChemBase ID: 810154
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C(=O)([C@H](CC(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: CC(C[C@@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C22H25NO4/c1-14(2)11-15(21(24)25)12-23-22(26)27-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,14-15,20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t15-/m1/s1
• InChIKey: ONRQUNUKPSDFFF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)-4-methylpentanoic acid
• Synonyms: (R)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-4-METHYL-PENTANOIC ACID

Database IDs

• CAS Number: 1018899-99-4

CALCULATED PROPERTIES

• Acid pKa: 4.3826118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2850587
• LogD (pH = 7.4): 1.5313624
• Log P: 4.4327083
• Molar Refractivity: 103.1077 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%