3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoic acid

• ChemBase ID: 217096
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C22H26N2O6/c1-28-16-6-4-14(5-7-16)21-17-13-19(30-3)18(29-2)12-15(17)9-11-24(21)22(27)23-10-8-20(25)26/h4-7,12-13,21H,8-11H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: ITGGGKCDGOWUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanoic acid

Database IDs

• PubChem SID: 164273006
• PubChem CID: 16407223

CALCULATED PROPERTIES

• Acid pKa: 3.9360902
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5268486
• LogD (pH = 7.4): -1.0967941
• Log P: 2.0977783
• Molar Refractivity: 110.2113 cm^3
• Polarizability: 42.52976 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds