(3S)-4-(4-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39443
• Molecular Formular: C25H22BrNO4
• Molecular Mass: 480.35048
• Monoisotopic Mass: 479.07322019
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)Br)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
• InChIKey: SZPFLELHTJMABC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(4-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(4-bromophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(4-bromophenyl)-butyric acid

Database IDs

• MDL Number: MFCD01861016
• PubChem SID: 161002750
• PubChem CID: 2761592

CALCULATED PROPERTIES

• Acid pKa: 3.6750953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7323546
• LogD (pH = 7.4): 2.2398837
• Log P: 5.5552197
• Molar Refractivity: 121.4432 cm^3
• Polarizability: 48.112354 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false