(2S)-3-[4-({[(2-bromophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 287267
• Molecular Formular: C32H26BrNO7
• Molecular Mass: 616.45534
• Monoisotopic Mass: 615.08926418
• SMILES: Brc1ccccc1COC(=O)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCc1ccccc1Br
• InChI: InChI=1S/C32H26BrNO7/c33-28-12-6-1-7-21(28)18-40-32(38)41-22-15-13-20(14-16-22)17-29(30(35)36)34-31(37)39-19-27-25-10-4-2-8-23(25)24-9-3-5-11-26(24)27/h1-16,27,29H,17-19H2,(H,34,37)(H,35,36)/t29-/m0/s1
• InChIKey: KDNBLNJKURMWNG-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-({[(2-bromophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[4-({[(2-bromophenyl)methoxy]carbonyl}oxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-Tyr(2-Br-Z)-OH

Database IDs

• CAS Number: 147688-40-2
• MDL Number: MFCD00065683
• PubChem SID: 180672798
• PubChem CID: 12132761

CALCULATED PROPERTIES

• Acid pKa: 3.4109209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.344294
• LogD (pH = 7.4): 4.0212917
• Log P: 7.4214215
• Molar Refractivity: 154.1875 cm^3
• Polarizability: 61.013393 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%