2-(2,2-dimethylpropanamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 13845
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c12c(CC(NC(=O)C(C)(C)C)C(=O)O)c[nH]c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H20N2O3/c1-16(2,3)15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: AGOITVRYEADGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(2,2-Dimethyl-propionylamino)-3-(1H-indol-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD00695636
• PubChem SID: 160977152
• PubChem CID: 3095846

CALCULATED PROPERTIES

• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.2617116
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5342904
• LogD (pH = 7.4): -0.19577712
• Log P: 2.79476
• Molar Refractivity: 79.349 cm^3
• Polarizability: 31.975943 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false