3-(7-bromo-1H-indol-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39248
• Molecular Formular: C26H21BrN2O4
• Molecular Mass: 505.35994
• Monoisotopic Mass: 504.06846916
• SMILES: c1cc(c2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2Br)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H21BrN2O4/c27-22-11-5-10-16-15(13-28-24(16)22)12-23(25(30)31)29-26(32)33-14-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-11,13,21,23,28H,12,14H2,(H,29,32)(H,30,31)
• InChIKey: RCVGIVXSKPLQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-bromo-1H-indol-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(7-bromo-1H-indol-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-7-bromo-DL-tryptophan

Database IDs

• MDL Number: MFCD09750491
• PubChem SID: 161002555
• PubChem CID: 46737444

CALCULATED PROPERTIES

• Acid pKa: 3.339391
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4237475
• LogD (pH = 7.4): 2.151703
• Log P: 5.569158
• Molar Refractivity: 127.9054 cm^3
• Polarizability: 51.458534 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false