1,5-diethyl 2-acetamido-4-(1H-indol-3-yl)pentanedioate

• ChemBase ID: 91475
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: CCOC(=O)C(CC(C(=O)OCC)c1c[nH]c2c1cccc2)NC(=O)C
• Canonical SMILES: CCOC(=O)C(c1c[nH]c2c1cccc2)CC(C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C19H24N2O5/c1-4-25-18(23)14(10-17(21-12(3)22)19(24)26-5-2)15-11-20-16-9-7-6-8-13(15)16/h6-9,11,14,17,20H,4-5,10H2,1-3H3,(H,21,22)
• InChIKey: XELKUJCVXJPLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2-acetamido-4-(1H-indol-3-yl)pentanedioate
• IUPAC Traditional name: 1,5-diethyl 2-acetamido-4-(1H-indol-3-yl)pentanedioate
• Synonyms: N-acetyl-gamma-carbethoxy homotryptophan ethyl ester

Database IDs

• MDL Number: MFCD00189412
• PubChem SID: 162078174
• PubChem CID: 24721115

CALCULATED PROPERTIES

• Acid pKa: 12.575292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6679407
• LogD (pH = 7.4): 1.6679382
• Log P: 1.6679409
• Molar Refractivity: 95.5229 cm^3
• Polarizability: 38.528065 Å^3
• Polar Surface Area: 97.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant