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

• ChemBase ID: 38628
• Molecular Formular: C25H22N2O6
• Molecular Mass: 446.45198
• Monoisotopic Mass: 446.14778643
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1
• InChIKey: HBORLQMDGYDDBJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-nitrophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-nitrophenyl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(4-nitrophenyl)-butyric acid

Database IDs

• MDL Number: MFCD01861018
• PubChem SID: 161001935
• PubChem CID: 2761596

CALCULATED PROPERTIES

• Acid pKa: 3.6726067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9011827
• LogD (pH = 7.4): 1.4101485
• Log P: 4.7264514
• Molar Refractivity: 121.1451 cm^3
• Polarizability: 47.290142 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false