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

• ChemBase ID: 217196
• Molecular Formular: C25H32N2O6S
• Molecular Mass: 488.59638
• Monoisotopic Mass: 488.19810775
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H32N2O6S/c1-30-18-8-6-16(7-9-18)23-19-15-22(32-3)21(31-2)14-17(19)10-12-27(23)25(29)26-20(11-13-34-5)24(28)33-4/h6-9,14-15,20,23H,10-13H2,1-5H3,(H,26,29)/t20-,23?/m0/s1
• InChIKey: NGBHAAQKUXYRDF-AJZOCDQUSA-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}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164273106
• PubChem CID: 16407300

CALCULATED PROPERTIES

• Acid pKa: 14.386812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2268524
• LogD (pH = 7.4): 3.2268522
• Log P: 3.2268524
• Molar Refractivity: 131.8636 cm^3
• Polarizability: 51.348007 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds