(3S)-4-(2-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39426
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: c1cccc(c1C#N)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: N#Cc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C26H22N2O4/c27-15-18-8-2-1-7-17(18)13-19(14-25(29)30)28-26(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m0/s1
• InChIKey: IIXHWVWQIRQSSX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(2-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(2-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(2-cyanophenyl)-butyric acid

Database IDs

• MDL Number: MFCD01861074
• PubChem SID: 161002733
• PubChem CID: 2761672

CALCULATED PROPERTIES

• Acid pKa: 3.8847375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0221536
• LogD (pH = 7.4): 1.4211535
• Log P: 4.6425633
• Molar Refractivity: 119.542 cm^3
• Polarizability: 47.264442 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