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

• ChemBase ID: 217231
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)OC)C
• InChI: InChI=1S/C23H28N2O6/c1-14(22(26)31-5)24-23(27)25-11-10-16-12-19(29-3)20(30-4)13-18(16)21(25)15-6-8-17(28-2)9-7-15/h6-9,12-14,21H,10-11H2,1-5H3,(H,24,27)/t14-,21?/m0/s1
• InChIKey: CEOORNUSJFXOLH-YXWRBFHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273141
• PubChem CID: 16407327

CALCULATED PROPERTIES

• Acid pKa: 14.323862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.575424
• LogD (pH = 7.4): 2.575424
• Log P: 2.575424
• Molar Refractivity: 114.7749 cm^3
• Polarizability: 44.6113 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds