(3R)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39401
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: c1(cccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
• Canonical SMILES: N#Cc1cccc(c1)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C26H22N2O4/c27-15-18-7-5-6-17(12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m1/s1
• InChIKey: JCMKWCSZEZUIQG-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3R)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(R)-3-amino-4-(3-cyanophenyl)-butyric acid

Database IDs

• MDL Number: MFCD01860979
• PubChem SID: 161002708
• PubChem CID: 7009832

CALCULATED PROPERTIES

• Acid pKa: 3.8846128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0220332
• LogD (pH = 7.4): 1.4210901
• Log P: 4.6425633
• Molar Refractivity: 119.542 cm^3
• Polarizability: 47.26424 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false