methyl (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-4-methylpentanoate

• ChemBase ID: 218284
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)CC(C)C
• InChI: InChI=1S/C19H28N2O5/c1-12(2)8-15(18(22)26-5)20-19(23)21-7-6-13-9-16(24-3)17(25-4)10-14(13)11-21/h9-10,12,15H,6-8,11H2,1-5H3,(H,20,23)/t15-/m0/s1
• InChIKey: JEYNHMJRAACNIV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoate

Database IDs

• PubChem SID: 164274194
• PubChem CID: 16408257

CALCULATED PROPERTIES

• Acid pKa: 14.523849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2029653
• LogD (pH = 7.4): 2.2029653
• Log P: 2.2029653
• Molar Refractivity: 97.7025 cm^3
• Polarizability: 38.033653 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds