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

• ChemBase ID: 217187
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(C)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(C)C
• InChI: InChI=1S/C24H30N2O6/c1-14(2)21(23(27)28)25-24(29)26-11-10-16-12-19(31-4)20(32-5)13-18(16)22(26)15-6-8-17(30-3)9-7-15/h6-9,12-14,21-22H,10-11H2,1-5H3,(H,25,29)(H,27,28)/t21-,22?/m0/s1
• InChIKey: JLVUNZNHEDANQB-HMTLIYDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273097
• PubChem CID: 16407294

CALCULATED PROPERTIES

• Acid pKa: 3.523956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3483901
• LogD (pH = 7.4): -0.051067736
• Log P: 3.3170252
• Molar Refractivity: 119.0014 cm^3
• Polarizability: 46.198986 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds