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

• ChemBase ID: 186353
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](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)/t14-/m0/s1
• InChIKey: CFSVWPQERLQYDF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242263
• PubChem CID: 3075606

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

Product Information

• Classification: Derivatives & analogs of Natural Compounds