(2S)-2-[(2-bromophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 809853
• Molecular Formular: C25H22BrNO4
• Molecular Mass: 480.35048
• Monoisotopic Mass: 479.07322019
• SMILES: C(=O)([C@@H](Cc1c(cccc1)Br)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccccc1Br
• InChI: InChI=1S/C25H22BrNO4/c26-23-12-6-1-7-16(23)13-17(24(28)29)14-27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m0/s1
• InChIKey: POKKVRRZDONSQS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-bromophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2-bromophenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-(2-BROMO-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5705423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6799142
• LogD (pH = 7.4): 2.2505834
• Log P: 5.6036773
• Molar Refractivity: 121.6759 cm^3
• Polarizability: 48.1132 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%