2-(1H-indol-3-yl)-2-[(3-methylbutyl)amino]acetic acid

• ChemBase ID: 120011
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c1(c[nH]c2c1cccc2)C(C(=O)O)NCCC(C)C
• Canonical SMILES: CC(CCNC(c1c[nH]c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C15H20N2O2/c1-10(2)7-8-16-14(15(18)19)12-9-17-13-6-4-3-5-11(12)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19)
• InChIKey: CSSNEFYHYSDKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-[(3-methylbutyl)amino]acetic acid
• IUPAC Traditional name: 1H-indol-3-yl[(3-methylbutyl)amino]acetic acid
• Synonyms: 2-(1H-indol-3-yl)-2-(isopentylamino)acetic acid

Database IDs

• PubChem SID: 162214364
• PubChem CID: 45490487

CALCULATED PROPERTIES

• Acid pKa: 2.1879425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45984125
• LogD (pH = 7.4): 0.45942616
• Log P: 0.4599452
• Molar Refractivity: 74.6446 cm^3
• Polarizability: 30.469378 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds