1,3-diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate

• ChemBase ID: 159191
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: c1ccc2c(c1)c(c[nH]2)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(NC(=O)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N2O5/c1-4-25-17(23)19(21-13(3)22,18(24)26-5-2)11-10-14-12-20-16-9-7-6-8-15(14)16/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,21,22)
• InChIKey: KEGCVTYGEUKJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
• Synonyms: 2-(Acetylamino)-2-[2-(1H-indol-3-yl)ethyl]propanedioic Acid 1,3-Diethyl Ester; N-Acetyl-γ-carbethoxy Homotryptophan Ethyl Ester

Database IDs

• CAS Number: 351421-21-1
• PubChem SID: 162253326
• PubChem CID: 5154678

CALCULATED PROPERTIES

• Acid pKa: 11.724875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3035157
• LogD (pH = 7.4): 2.3034978
• Log P: 2.303516
• Molar Refractivity: 95.4825 cm^3
• Polarizability: 38.529377 Å^3
• Polar Surface Area: 97.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Warm Ethanol
• Apperance: Pale Yellow Solid
• Melting Point: 158-160°C

Safety Information

• Storage Condition: -20°C Freezer