3-[5-(benzyloxy)-1H-indol-3-yl]-2-acetamidopropanoic acid

• ChemBase ID: 89079
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: [nH]1cc(c2c1ccc(c2)OCc1ccccc1)CC(C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C20H20N2O4/c1-13(23)22-19(20(24)25)9-15-11-21-18-8-7-16(10-17(15)18)26-12-14-5-3-2-4-6-14/h2-8,10-11,19,21H,9,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: JOYGSMRGJUMINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(benzyloxy)-1H-indol-3-yl]-2-acetamidopropanoic acid
• IUPAC Traditional name: 3-[5-(benzyloxy)-1H-indol-3-yl]-2-acetamidopropanoic acid
• Synonyms: DL-N-Acetyl-2-amino-3-(5-benzyloxyindoyl)propionic acid; N-Acetyl-5-benzyloxy-DL-tryptophan

Database IDs

• MDL Number: MFCD00047188
• PubChem SID: 162075965
• PubChem CID: 2735234

CALCULATED PROPERTIES

• Acid pKa: 3.7731361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8338771
• LogD (pH = 7.4): -0.7124893
• Log P: 2.5620255
• Molar Refractivity: 96.7224 cm^3
• Polarizability: 38.558296 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true