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

• ChemBase ID: 217103
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: N1(C(=O)N[C@H](C(=O)O)CC(C)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)O)CC(C)C
• InChI: InChI=1S/C25H32N2O6/c1-15(2)12-20(24(28)29)26-25(30)27-11-10-17-13-21(32-4)22(33-5)14-19(17)23(27)16-6-8-18(31-3)9-7-16/h6-9,13-15,20,23H,10-12H2,1-5H3,(H,26,30)(H,28,29)/t20-,23?/m0/s1
• InChIKey: IUFXPBVRSZEFGW-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273013
• PubChem CID: 16407230

CALCULATED PROPERTIES

• Acid pKa: 3.583265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7721413
• LogD (pH = 7.4): 0.3348332
• Log P: 3.68364
• Molar Refractivity: 123.6794 cm^3
• Polarizability: 48.034824 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds