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

• ChemBase ID: 217737
• Molecular Formular: C25H32N2O7
• Molecular Mass: 472.53078
• Monoisotopic Mass: 472.22095137
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H32N2O7/c1-14(2)22(24(28)29)26-25(30)27-10-9-15-11-20(33-5)21(34-6)13-17(15)23(27)16-7-8-18(31-3)19(12-16)32-4/h7-8,11-14,22-23H,9-10H2,1-6H3,(H,26,30)(H,28,29)/t22-,23?/m0/s1
• InChIKey: LAAZYIQRYNGKLC-NQCNTLBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273647
• PubChem CID: 16407733

CALCULATED PROPERTIES

• Acid pKa: 3.3198671
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9953638
• LogD (pH = 7.4): -0.262464
• Log P: 3.159354
• Molar Refractivity: 125.4646 cm^3
• Polarizability: 48.738533 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds