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

• ChemBase ID: 216817
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(CC)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(CC)C)C(=O)O
• InChI: InChI=1S/C25H32N2O6/c1-6-15(2)22(24(28)29)26-25(30)27-12-11-17-13-20(32-4)21(33-5)14-19(17)23(27)16-7-9-18(31-3)10-8-16/h7-10,13-15,22-23H,6,11-12H2,1-5H3,(H,26,30)(H,28,29)/t15?,22-,23?/m0/s1
• InChIKey: WZOFYXICHCTAOM-UJRRCDGMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272727
• PubChem CID: 16407012

CALCULATED PROPERTIES

• Acid pKa: 3.5795884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8465486
• LogD (pH = 7.4): 0.41153887
• Log P: 3.7615938
• Molar Refractivity: 123.6024 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