2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-3-phenylpropanoic acid

• ChemBase ID: 13860
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12C(=NC(Cc1cccc2)(C)C)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NC1=NC(C)(C)Cc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19(23)24)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: SKZOZLFDNIMQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-phenylpropanoic acid
• Synonyms: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino)-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00608484
• PubChem SID: 160977167
• PubChem CID: 2860077

CALCULATED PROPERTIES

• Acid pKa: 3.0421174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.189668
• LogD (pH = 7.4): 2.1612806
• Log P: 2.18968
• Molar Refractivity: 94.551 cm^3
• Polarizability: 36.208843 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds