2-(2-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid

• ChemBase ID: 38680
• Molecular Formular: C23H18BrNO4
• Molecular Mass: 452.29732
• Monoisotopic Mass: 451.04192006
• SMILES: C(NC(=O)OCC1c2c(c3c1cccc3)cccc2)(c1ccccc1Br)C(=O)O
• Canonical SMILES: O=C(NC(c1ccccc1Br)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H18BrNO4/c24-20-12-6-5-11-18(20)21(22(26)27)25-23(28)29-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,25,28)(H,26,27)
• InChIKey: YSSWSOALPZVFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (2-bromophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: Fmoc-DL-(2-bromophenyl)glycine

Database IDs

• MDL Number: MFCD09750503
• PubChem SID: 161001987
• PubChem CID: 46737299

CALCULATED PROPERTIES

• Acid pKa: 2.9847033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7052379
• LogD (pH = 7.4): 1.7053542
• Log P: 5.181735
• Molar Refractivity: 112.0639 cm^3
• Polarizability: 44.440464 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false