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

• ChemBase ID: 218672
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H26N2O5/c1-11(2)16(17(21)25-5)19-18(22)20-7-6-12-8-14(23-3)15(24-4)9-13(12)10-20/h8-9,11,16H,6-7,10H2,1-5H3,(H,19,22)/t16-/m0/s1
• InChIKey: HZLUCSZEFQPERW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274582
• PubChem CID: 16408624

CALCULATED PROPERTIES

• Acid pKa: 14.461541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8363502
• LogD (pH = 7.4): 1.8363502
• Log P: 1.8363502
• Molar Refractivity: 93.0245 cm^3
• Polarizability: 36.199947 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds