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

• ChemBase ID: 39031
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: c1cc(c(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)Cc1ccccc1[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O6/c27-23(28)21(13-15-7-1-6-12-22(15)26(30)31)25-24(29)32-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)/t21-/m0/s1
• InChIKey: KVLRWXBYPKSBFY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-nitrophenyl)propanoic acid
• Synonyms: 2-Nitro-L-phenylalanine, N-FMOC protected; Fmoc-2-nitro-L-phenylalanine

Database IDs

• CAS Number: 210282-30-7
• MDL Number: MFCD01317717
• PubChem SID: 161002338
• PubChem CID: 2761799

CALCULATED PROPERTIES

• Acid pKa: 3.240166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4021494
• LogD (pH = 7.4): 1.2035241
• Log P: 4.641628
• Molar Refractivity: 116.5208 cm^3
• Polarizability: 45.451214 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false