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

• ChemBase ID: 39080
• Molecular Formular: C25H20N2O4
• Molecular Mass: 412.4373
• Monoisotopic Mass: 412.14230713
• SMILES: c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20N2O4/c26-14-17-11-9-16(10-12-17)13-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m1/s1
• InChIKey: JOPKKUTWCGYCDA-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(4-cyanophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(4-cyanophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-4-cyano-D-phenylalanine

Database IDs

• CAS Number: 205526-34-7
• MDL Number: MFCD00672560
• PubChem SID: 161002387
• PubChem CID: 2734467

CALCULATED PROPERTIES

• Acid pKa: 3.4311864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.500017
• LogD (pH = 7.4): 1.1629198
• Log P: 4.5577397
• Molar Refractivity: 114.9177 cm^3
• Polarizability: 45.4208 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false