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

• ChemBase ID: 39055
• Molecular Formular: C24H20INO4
• Molecular Mass: 513.32437
• Monoisotopic Mass: 513.04370613
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccc(c1)I)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20INO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: SSKOJXLIQFVOGC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01632252
• PubChem SID: 161002362
• PubChem CID: 46737402

CALCULATED PROPERTIES

• Acid pKa: 3.1497757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3062615
• LogD (pH = 7.4): 2.1767206
• Log P: 5.630588
• Molar Refractivity: 122.5586 cm^3
• Polarizability: 48.5714 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false