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

• ChemBase ID: 39087
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O6/c27-23(28)22(13-15-9-11-16(12-10-15)26(30)31)25-24(29)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1
• InChIKey: RZRRJPNDKJOLHI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid
• Synonyms: 4-Nitro-L-phenylalanine, N-FMOC protected; Fmoc-4-nitro-L-phenylalanine; Fmoc-Phe(4-NO2)-OH; Fmoc-4-nitro-L-phenylalanine; N-FMOC-p-NITRO-L-PHENYLALANINE; Fmoc-Phe(4-NO2)-OH; N-Fmoc-4-nitro-L-phenylalanine; Fmoc-4-硝基-L-苯丙氨酸; N-Fmoc-4-硝基-L-苯基丙氨酸

Database IDs

• CAS Number: 95753-55-2
• MDL Number: MFCD00057810
• Beilstein Number: 5178656
• PubChem SID: 24871039; 161002394
• PubChem CID: 7016054

CALCULATED PROPERTIES

• Acid pKa: 3.3175373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.475428
• LogD (pH = 7.4): 1.2193004
• Log P: 4.641628
• Molar Refractivity: 115.5166 cm^3
• Polarizability: 45.450962 Å^3
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-223°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C24H20N2O6

DETAILS

Sigma Aldrich - 47472

Packaging
5 g in poly bottle