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

• ChemBase ID: 218879
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C16H22N2O5/c1-10(15(19)23-4)17-16(20)18-6-5-11-7-13(21-2)14(22-3)8-12(11)9-18/h7-8,10H,5-6,9H2,1-4H3,(H,17,20)/t10-/m0/s1
• InChIKey: SDYOBWKOPSNGAL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274789
• PubChem CID: 16408822

CALCULATED PROPERTIES

• Acid pKa: 14.36299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94885504
• LogD (pH = 7.4): 0.948855
• Log P: 0.94885504
• Molar Refractivity: 84.0289 cm^3
• Polarizability: 32.536263 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds