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

• ChemBase ID: 216888
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: N1(C(=O)N[C@H](C(=O)O)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C21H24N2O5/c1-13(20(24)25)22-21(26)23-10-9-15-11-17(27-2)18(28-3)12-16(15)19(23)14-7-5-4-6-8-14/h4-8,11-13,19H,9-10H2,1-3H3,(H,22,26)(H,24,25)/t13-,19?/m0/s1
• InChIKey: LZQXWLQKXLWWHV-YTJLLHSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272798
• PubChem CID: 16407061

CALCULATED PROPERTIES

• Acid pKa: 3.5307066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6250657
• LogD (pH = 7.4): -0.7787849
• Log P: 2.587201
• Molar Refractivity: 103.5426 cm^3
• Polarizability: 39.992264 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