2-dodecanamido-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 182673
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H34N2O3/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28)
• InChIKey: MTYLJFSVEPZMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-dodecanamido-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-dodecanamido-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164238583
• PubChem CID: 582734

CALCULATED PROPERTIES

• Acid pKa: 4.1822143
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.361339
• LogD (pH = 7.4): 2.6513944
• Log P: 5.6968775
• Molar Refractivity: 111.6825 cm^3
• Polarizability: 44.87992 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds