(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid

• ChemBase ID: 3880
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1cc2c(cc1)n(c1c2cccc1)CCOc1ccc(cc1)C[C@@H](C(=O)O)OCC
• Canonical SMILES: CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
• InChIKey: WUZIMDSVRIBNNI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
• IUPAC Traditional name: (2S)-3-{4-[2-(carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
• Synonyms: (S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid

Database IDs

• PubChem SID: 160967316; 46505561
• PubChem CID: 446758

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7295263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.399517
• LogD (pH = 7.4): 1.8764611
• Log P: 5.169797
• Molar Refractivity: 115.8217 cm^3
• Polarizability: 47.35804 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.3
• LOG S: -5.34
• Solubility (Water): 1.85e-03 g/l

DETAILS

DrugBank - DB04270

Drug information: experimental