(2S)-3-(5-bromo-2-methoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39089
• Molecular Formular: C25H22BrNO5
• Molecular Mass: 496.34988
• Monoisotopic Mass: 495.06813481
• SMILES: c1cc(c(cc1Br)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
• Canonical SMILES: COc1ccc(cc1C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)Br
• InChI: InChI=1S/C25H22BrNO5/c1-31-23-11-10-16(26)12-15(23)13-22(24(28)29)27-25(30)32-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-22H,13-14H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: QIIKXJDEJNMZBK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(5-bromo-2-methoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(5-bromo-2-methoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-5-bromo-2-methoxy-L-phenylalanine

Database IDs

• MDL Number: MFCD01311746
• PubChem SID: 161002396
• PubChem CID: 46737405

CALCULATED PROPERTIES

• Acid pKa: 3.101704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.943673
• LogD (pH = 7.4): 1.8515258
• Log P: 5.3127246
• Molar Refractivity: 123.2821 cm^3
• Polarizability: 48.817017 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false