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

• ChemBase ID: 39081
• 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-/m0/s1
• InChIKey: JOPKKUTWCGYCDA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-cyanophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-cyanophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-cyanophenyl)propanoic acid; Fmoc-4-cyano-L-phenylalanine; Fmoc-4-cyano-L-phenylalanine; Fmoc-Phe(4-CN)-OH; Fmoc-Phe(4-CN)-OH; 4-Cyano-N-Fmoc-L-phenylalanine; Fmoc-L-4-氰基苯丙氨酸; 4-氰基-N-Fmoc-L-苯基丙氨酸

Database IDs

• CAS Number: 173963-93-4
• MDL Number: MFCD00672559
• Beilstein Number: 7500424
• PubChem SID: 24871449; 161002388
• PubChem CID: 6957993

CALCULATED PROPERTIES

• Acid pKa: 3.1037865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.190619
• LogD (pH = 7.4): 1.096844
• 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

Physical Property

• Melting Point: 190-192°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C25H20N2O4