(2R)-2-benzyl-3-iodopropanoic acid

• ChemBase ID: 3119
• Molecular Formular: C10H11IO2
• Molecular Mass: 290.09761
• Monoisotopic Mass: 289.98037759
• SMILES: C(=O)(O)[C@H](CI)Cc1ccccc1
• Canonical SMILES: IC[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
• InChIKey: CRYXPGIJLMKFPX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-benzyl-3-iodopropanoic acid
• IUPAC Traditional name: @2-benzyl-3-iodopropanoic acid
• Synonyms: 2-Benzyl-3-Iodopropanoic Acid

Database IDs

• PubChem SID: 46508084; 160966563
• PubChem CID: 17753867

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7563555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5437851
• LogD (pH = 7.4): 0.0062594255
• Log P: 3.2881427
• Molar Refractivity: 59.599 cm^3
• Polarizability: 23.237215 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.18
• LOG S: -3.7
• Solubility (Water): 5.76e-02 g/l

DETAILS

DrugBank - DB03441

Drug information: experimental