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

• ChemBase ID: 218053
• 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)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C19H28N2O5/c1-6-12(2)17(18(22)26-5)20-19(23)21-8-7-13-9-15(24-3)16(25-4)10-14(13)11-21/h9-10,12,17H,6-8,11H2,1-5H3,(H,20,23)/t12?,17-/m0/s1
• InChIKey: FNOCUTVKFQNGGM-TYJDENFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273963
• PubChem CID: 16408035

CALCULATED PROPERTIES

• Acid pKa: 14.513919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2809188
• LogD (pH = 7.4): 2.2809188
• Log P: 2.2809188
• Molar Refractivity: 97.6255 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