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

• ChemBase ID: 216974
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: N1(C(=O)N[C@H](C(=O)O)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H26N2O6/c1-13(21(25)26)23-22(27)24-10-9-15-11-18(29-3)19(30-4)12-17(15)20(24)14-5-7-16(28-2)8-6-14/h5-8,11-13,20H,9-10H2,1-4H3,(H,23,27)(H,25,26)/t13-,20?/m0/s1
• InChIKey: OTTSLIVXLRPURC-SZQRVLIRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272884
• PubChem CID: 16407124

CALCULATED PROPERTIES

• Acid pKa: 3.4066937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34835714
• LogD (pH = 7.4): -0.97168446
• Log P: 2.42953
• Molar Refractivity: 110.0058 cm^3
• Polarizability: 42.52976 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds