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

• ChemBase ID: 217033
• Molecular Formular: C24H30N2O5S
• Molecular Mass: 458.5704
• Monoisotopic Mass: 458.18754307
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H30N2O5S/c1-29-20-14-17-10-12-26(24(28)25-19(11-13-32-4)23(27)31-3)22(16-8-6-5-7-9-16)18(17)15-21(20)30-2/h5-9,14-15,19,22H,10-13H2,1-4H3,(H,25,28)/t19-,22?/m0/s1
• InChIKey: JLUUPYCNXMVLRQ-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272943
• PubChem CID: 16407172

CALCULATED PROPERTIES

• Acid pKa: 14.499635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3845236
• LogD (pH = 7.4): 3.3845236
• Log P: 3.3845236
• Molar Refractivity: 125.4004 cm^3
• Polarizability: 48.816914 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds