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

• ChemBase ID: 218764
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O5/c1-27-18-11-15-8-9-23(13-16(15)12-19(18)28-2)21(26)22-17(20(24)25)10-14-6-4-3-5-7-14/h3-7,11-12,17H,8-10,13H2,1-2H3,(H,22,26)(H,24,25)/t17-/m0/s1
• InChIKey: SOLWKSBHLWJHQC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274674
• PubChem CID: 16408712

CALCULATED PROPERTIES

• Acid pKa: 3.5989497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56291556
• LogD (pH = 7.4): -0.88411874
• Log P: 2.4592874
• Molar Refractivity: 103.8788 cm^3
• Polarizability: 39.9964 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds