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

• ChemBase ID: 297984
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC(=O)O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O6/c27-23(28)13-21(19-11-5-6-12-22(19)26(30)31)25-24(29)32-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)/t21-/m0/s1
• InChIKey: DRESTDPDCGPKNI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-nitrophenyl)propanoic acid
• Synonyms: N-Fmoc-2-nitro-D-beta-phenylalanine; Fmoc-D-beta-Phe(2-NO2)-OH; (S)-3-(Fmoc-amino)-3-(2-nitrophenyl)propionic acid; (S)-3-(Fmoc-氨基)-3-(2-硝基苯基)丙酸

Database IDs

• MDL Number: MFCD03428007
• PubChem SID: 180683515
• PubChem CID: 7023399

CALCULATED PROPERTIES

• Acid pKa: 3.6724794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6123984
• LogD (pH = 7.4): 1.1214377
• Log P: 4.43779
• Molar Refractivity: 115.3859 cm^3
• Polarizability: 45.44895 Å^3
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%