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

• ChemBase ID: 218714
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O5/c1-27-19-12-16-9-10-24(14-17(16)13-20(19)28-2)22(26)23-18(21(25)29-3)11-15-7-5-4-6-8-15/h4-8,12-13,18H,9-11,14H2,1-3H3,(H,23,26)/t18-/m0/s1
• InChIKey: IVGSSVDZXWHDSJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274624
• PubChem CID: 16408665

CALCULATED PROPERTIES

• Acid pKa: 14.083587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6051815
• LogD (pH = 7.4): 2.6051812
• Log P: 2.6051815
• Molar Refractivity: 108.6479 cm^3
• Polarizability: 42.081623 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