(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(3-methylbutyl)propanamide

• ChemBase ID: 218360
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCCC(C)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCCC(C)C)C
• InChI: InChI=1S/C20H31N3O4/c1-13(2)6-8-21-19(24)14(3)22-20(25)23-9-7-15-10-17(26-4)18(27-5)11-16(15)12-23/h10-11,13-14H,6-9,12H2,1-5H3,(H,21,24)(H,22,25)/t14-/m0/s1
• InChIKey: HMDROHKHRXPCQQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274270
• PubChem CID: 16408329

CALCULATED PROPERTIES

• Acid pKa: 14.604605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8306125
• LogD (pH = 7.4): 1.8306125
• Log P: 1.8306125
• Molar Refractivity: 104.4009 cm^3
• Polarizability: 40.30104 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds