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

• ChemBase ID: 217117
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C24H30N2O5/c1-5-15(2)21(23(27)28)25-24(29)26-12-11-17-13-19(30-3)20(31-4)14-18(17)22(26)16-9-7-6-8-10-16/h6-10,13-15,21-22H,5,11-12H2,1-4H3,(H,25,29)(H,27,28)/t15?,21-,22?/m0/s1
• InChIKey: LBFDNUQRUTVLLN-DKXYKWQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273027
• PubChem CID: 16407240

CALCULATED PROPERTIES

• Acid pKa: 3.6913412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.112091
• LogD (pH = 7.4): 0.6103231
• Log P: 3.919265
• Molar Refractivity: 117.1392 cm^3
• Polarizability: 45.50281 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds