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

• ChemBase ID: 218814
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H20N2O5/c1-9(14(18)19)16-15(20)17-5-4-10-6-12(21-2)13(22-3)7-11(10)8-17/h6-7,9H,4-5,8H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1
• InChIKey: PDJKURNKHFKACB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274724
• PubChem CID: 16408761

CALCULATED PROPERTIES

• Acid pKa: 3.4105942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2744802
• LogD (pH = 7.4): -2.5972528
• Log P: 0.802961
• Molar Refractivity: 79.2598 cm^3
• Polarizability: 30.464806 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds