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

• ChemBase ID: 217686
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: N1(C(=O)N[C@H](C(=O)O)CC(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C26H34N2O7/c1-15(2)11-19(25(29)30)27-26(31)28-10-9-16-12-22(34-5)23(35-6)14-18(16)24(28)17-7-8-20(32-3)21(13-17)33-4/h7-8,12-15,19,24H,9-11H2,1-6H3,(H,27,31)(H,29,30)/t19-,24?/m0/s1
• InChIKey: GJUCISJFNWSZTI-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273596
• PubChem CID: 16407684

CALCULATED PROPERTIES

• Acid pKa: 3.3835206
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4226425
• LogD (pH = 7.4): 0.11894589
• Log P: 3.5259688
• Molar Refractivity: 130.1426 cm^3
• Polarizability: 50.57272 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds