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

• ChemBase ID: 216830
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H30N2O5/c1-15(2)21(23(27)31-5)25-24(28)26-12-11-17-13-19(29-3)20(30-4)14-18(17)22(26)16-9-7-6-8-10-16/h6-10,13-15,21-22H,11-12H2,1-5H3,(H,25,28)/t21-,22?/m0/s1
• InChIKey: OKDCAXLMEZADEK-HMTLIYDFSA-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-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbutanoate

Database IDs

• PubChem SID: 164272740
• PubChem CID: 16407022

CALCULATED PROPERTIES

• Acid pKa: 14.118096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6205904
• LogD (pH = 7.4): 3.6205904
• Log P: 3.6205904
• Molar Refractivity: 117.3073 cm^3
• Polarizability: 45.75333 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds