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

• ChemBase ID: 38598
• Molecular Formular: C24H20N4O8
• Molecular Mass: 492.4376
• Monoisotopic Mass: 492.12811362
• SMILES: [C@H](CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20N4O8/c29-23(30)21(12-25-20-10-9-14(27(32)33)11-22(20)28(34)35)26-24(31)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,25H,12-13H2,(H,26,31)(H,29,30)/t21-/m0/s1
• InChIKey: GLJCJFFDYXFRQX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-(N-beta-(2,4-dinitrophenyl))-L-alpha,beta-diaminopropionic acid

Database IDs

• CAS Number: 140430-54-2
• MDL Number: MFCD00798650
• PubChem SID: 161001905
• PubChem CID: 46737281

CALCULATED PROPERTIES

• Acid pKa: 2.8520684
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.8976699
• LogD (pH = 7.4): 1.0032399
• Log P: 4.4929767
• Molar Refractivity: 128.7607 cm^3
• Polarizability: 48.536716 Å^3
• Polar Surface Area: 179.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false