methyl (2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylpentanoate

• ChemBase ID: 216872
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C25H32N2O5/c1-6-16(2)22(24(28)32-5)26-25(29)27-13-12-18-14-20(30-3)21(31-4)15-19(18)23(27)17-10-8-7-9-11-17/h7-11,14-16,22-23H,6,12-13H2,1-5H3,(H,26,29)/t16?,22-,23?/m0/s1
• InChIKey: JPUZZTXJISQPDB-HESYMAFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate

Database IDs

• PubChem SID: 164272782
• PubChem CID: 16407049

CALCULATED PROPERTIES

• Acid pKa: 14.142619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.065159
• LogD (pH = 7.4): 4.065159
• Log P: 4.0651593
• Molar Refractivity: 121.9083 cm^3
• Polarizability: 47.59219 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds