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

• ChemBase ID: 217735
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H24N2O5/c1-10(2)15(16(20)21)18-17(22)19-6-5-11-7-13(23-3)14(24-4)8-12(11)9-19/h7-8,10,15H,5-6,9H2,1-4H3,(H,18,22)(H,20,21)/t15-/m0/s1
• InChIKey: OXVAOTYHLYYFGA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273645
• PubChem CID: 16407731

CALCULATED PROPERTIES

• Acid pKa: 3.5638595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23975097
• LogD (pH = 7.4): -1.6648575
• Log P: 1.6904562
• Molar Refractivity: 88.2554 cm^3
• Polarizability: 34.12317 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