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

• ChemBase ID: 39060
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: c1c(cc(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)Cc1cccc(c1)[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N2O6/c27-23(28)22(13-15-6-5-7-16(12-15)26(30)31)25-24(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1
• InChIKey: UDIZJKKIJYRJIN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206060-42-6
• MDL Number: MFCD01317718
• PubChem SID: 161002367
• PubChem CID: 2761817

CALCULATED PROPERTIES

• Acid pKa: 3.2388935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.400949
• LogD (pH = 7.4): 1.2032831
• Log P: 4.641628
• Molar Refractivity: 116.5208 cm^3
• Polarizability: 45.451 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false