3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}propanoic acid

• ChemBase ID: 811160
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19NO4/c1-16(2,3)21-15(20)17-10-11(8-9-14(18)19)12-6-4-5-7-13(12)17/h4-7,10H,8-9H2,1-3H3,(H,18,19)
• InChIKey: IUINFUFJPVTRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}propanoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)indol-3-yl]propanoic acid
• Synonyms: 3-(2-CARBOXY-ETHYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.952329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5920842
• LogD (pH = 7.4): -0.03838672
• Log P: 3.1473846
• Molar Refractivity: 77.7526 cm^3
• Polarizability: 31.515682 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%