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

• ChemBase ID: 218593
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C18H26N2O5/c1-5-11(2)16(17(21)22)19-18(23)20-7-6-12-8-14(24-3)15(25-4)9-13(12)10-20/h8-9,11,16H,5-7,10H2,1-4H3,(H,19,23)(H,21,22)/t11?,16-/m0/s1
• InChIKey: XFRFANNACSSJLF-NBFOKTCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274503
• PubChem CID: 16408547

CALCULATED PROPERTIES

• Acid pKa: 3.6331842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27168638
• LogD (pH = 7.4): -1.1961459
• Log P: 2.1350248
• Molar Refractivity: 92.8564 cm^3
• Polarizability: 35.95463 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds