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

• ChemBase ID: 201426
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C)C
• InChI: InChI=1S/C15H18N2O3/c1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: GETUXIPWHYHOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00492847
• PubChem SID: 164257336
• PubChem CID: 582733

CALCULATED PROPERTIES

• Acid pKa: 4.21892
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93794674
• LogD (pH = 7.4): -0.78175026
• Log P: 2.2387457
• Molar Refractivity: 74.848 cm^3
• Polarizability: 30.134104 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds