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

• ChemBase ID: 216825
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(C)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(C)C
• InChI: InChI=1S/C23H28N2O5/c1-14(2)20(22(26)27)24-23(28)25-11-10-16-12-18(29-3)19(30-4)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-14,20-21H,10-11H2,1-4H3,(H,24,28)(H,26,27)/t20-,21?/m0/s1
• InChIKey: XSRLGERJVZYKHS-BGERDNNASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272735
• PubChem CID: 16407018

CALCULATED PROPERTIES

• Acid pKa: 3.6395266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6174812
• LogD (pH = 7.4): 0.1458611
• Log P: 3.4746964
• Molar Refractivity: 112.5382 cm^3
• Polarizability: 43.665222 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds