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

• ChemBase ID: 218463
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C26H34N2O7/c1-7-15(2)23(25(29)30)27-26(31)28-11-10-16-12-21(34-5)22(35-6)14-18(16)24(28)17-8-9-19(32-3)20(13-17)33-4/h8-9,12-15,23-24H,7,10-11H2,1-6H3,(H,27,31)(H,29,30)/t15?,23-,24?/m0/s1
• InChIKey: BCONSNMHVHWOBN-VUXBYUDLSA-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}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164274373
• PubChem CID: 16408425

CALCULATED PROPERTIES

• Acid pKa: 3.3798447
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4970832
• LogD (pH = 7.4): 0.19599892
• Log P: 3.6039226
• Molar Refractivity: 130.0656 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