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

• ChemBase ID: 13861
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c12C(=NC(Cc1cccc2)(C)C)NC(CC(C)C)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC1=NC(C)(C)Cc2c1cccc2)C
• InChI: InChI=1S/C17H24N2O2/c1-11(2)9-14(16(20)21)18-15-13-8-6-5-7-12(13)10-17(3,4)19-15/h5-8,11,14H,9-10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: CFSVWPQERLQYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00608488
• PubChem SID: 160977168
• PubChem CID: 2861020

CALCULATED PROPERTIES

• Acid pKa: 3.1533017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.787216
• LogD (pH = 7.4): 1.7645969
• Log P: 1.787636
• Molar Refractivity: 83.6056 cm^3
• Polarizability: 32.136417 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false