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

• ChemBase ID: 217616
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: N1(C(=O)NCCC(=O)O)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C15H20N2O5/c1-21-12-7-10-4-6-17(9-11(10)8-13(12)22-2)15(20)16-5-3-14(18)19/h7-8H,3-6,9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: MWNCBAJQKSXHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273526
• PubChem CID: 16407614

CALCULATED PROPERTIES

• Acid pKa: 4.019577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0194869
• LogD (pH = 7.4): -2.6765246
• Log P: 0.47120947
• Molar Refractivity: 79.4653 cm^3
• Polarizability: 30.464806 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds