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

• ChemBase ID: 39061
• Molecular Formular: C24H20N2O7
• Molecular Mass: 448.4248
• Monoisotopic Mass: 448.12705099
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-])O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)[N+](=O)[O-])O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O7/c27-22-10-9-14(12-21(22)26(31)32)11-20(23(28)29)25-24(30)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,27H,11,13H2,(H,25,30)(H,28,29)/t20-/m0/s1
• InChIKey: JZUZJVFERQWLNC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-hydroxy-3-nitrophenyl)propanoic acid
• Synonyms: Fmoc-3-nitro-L-tyrosine; Fmoc-3-nitro-L-tyrosine; Fmoc-Tyr(3-NO2)-OH; Fmoc-3-硝基-L-酪氨酸

Database IDs

• CAS Number: 136590-09-5
• MDL Number: MFCD00171383
• Beilstein Number: 9445034
• PubChem SID: 161002368; 24871415
• PubChem CID: 2756119

CALCULATED PROPERTIES

• Acid pKa: 3.1166332
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9315675
• LogD (pH = 7.4): -0.12740508
• Log P: 4.3380623
• Molar Refractivity: 118.5017 cm^3
• Polarizability: 46.07704 Å^3
• Polar Surface Area: 141.68 Å^2
• Rotatable Bonds: 8
• 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)
• Empirical Formula (Hill Notation): C24H20N2O7

DETAILS

Sigma Aldrich - 47780

Packaging
1 g in poly tube