2-[(2S)-2-(benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid

• ChemBase ID: 313181
• Molecular Formular: C23H21IN2O3
• Molecular Mass: 500.32891
• Monoisotopic Mass: 500.05969054
• SMILES: c1(ccc(c(c1)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)I
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C23H21IN2O3/c24-18-11-12-20(19(14-18)23(28)29)26-22(27)21(13-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-12,14,21,25H,13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1
• InChIKey: IRDIXDXDSUBHIU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-(benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid
• IUPAC Traditional name: 2-[(2S)-2-(benzylamino)-3-phenylpropanamido]-5-iodobenzoic acid
• Synonyms: CW069

CALCULATED PROPERTIES

• Acid pKa: 3.358859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4321918
• LogD (pH = 7.4): 3.4001842
• Log P: 3.4329662
• Molar Refractivity: 123.3995 cm^3
• Polarizability: 46.931408 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Microtubule Associated

Product Information

• Salt Data: Free Base