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

• ChemBase ID: 217595
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H26N2O5S/c1-23-15-9-12-5-7-20(11-13(12)10-16(15)24-2)18(22)19-14(6-8-26-4)17(21)25-3/h9-10,14H,5-8,11H2,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: OURAUUZYNNRDMT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273505
• PubChem CID: 16407594

CALCULATED PROPERTIES

• Acid pKa: 14.448575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6002834
• LogD (pH = 7.4): 1.6002834
• Log P: 1.6002834
• Molar Refractivity: 101.1176 cm^3
• Polarizability: 39.26509 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds