2-[(4-methoxyphenyl)[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino]acetic acid

• ChemBase ID: 36384
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCc2c(C1)cccc2)CC(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-26-18-8-6-17(7-9-18)22(14-20(24)25)13-19(23)21-11-10-15-4-2-3-5-16(15)12-21/h2-9H,10-14H2,1H3,(H,24,25)
• InChIKey: MWBJAGYJFSDARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino]acetic acid
• IUPAC Traditional name: {[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027674
• PubChem SID: 160999691
• PubChem CID: 25220058

CALCULATED PROPERTIES

• Acid pKa: 4.0107393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7851822
• LogD (pH = 7.4): -0.8685217
• Log P: 2.284356
• Molar Refractivity: 98.6568 cm^3
• Polarizability: 37.465385 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false