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

• ChemBase ID: 39050
• Molecular Formular: C25H20N2O4
• Molecular Mass: 412.4373
• Monoisotopic Mass: 412.14230713
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
• Canonical SMILES: N#Cc1cccc(c1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20N2O4/c26-14-17-7-5-6-16(12-17)13-23(24(28)29)27-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1
• InChIKey: CVLOUTPKZUJTGV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3-cyanophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3-cyanophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-cyano-L-phenylalanine; Fmoc-Phe(3-CN)-OH; Fmoc-3-cyano-L-phenylalanine; Fmoc-3-氰基-L-苯丙氨酸

Database IDs

• CAS Number: 205526-36-9
• MDL Number: MFCD00797585
• PubChem SID: 161002357; 24871445
• PubChem CID: 6957990

CALCULATED PROPERTIES

• Acid pKa: 2.5607138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7172661
• LogD (pH = 7.4): 1.0490398
• Log P: 4.5577397
• Molar Refractivity: 114.9177 cm^3
• Polarizability: 45.420837 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: ~15% 2-propanol
• Empirical Formula (Hill Notation): C25H20N2O4