2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-3-methylpentanoic acid

• ChemBase ID: 182438
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)NC(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC1=NC(C)(C)Cc2c1cccc2)C
• InChI: InChI=1S/C17H24N2O2/c1-5-11(2)14(16(20)21)18-15-13-9-7-6-8-12(13)10-17(3,4)19-15/h6-9,11,14H,5,10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: HQLQNZBYCXGLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164238348
• PubChem CID: 3772815

CALCULATED PROPERTIES

• Acid pKa: 3.149921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8652904
• LogD (pH = 7.4): 1.8394071
• Log P: 1.8656068
• Molar Refractivity: 83.5286 cm^3
• Polarizability: 32.136417 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds