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

• ChemBase ID: 217256
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: N1(C(=O)N[C@H](C(=O)O)CC(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C24H30N2O5/c1-15(2)12-19(23(27)28)25-24(29)26-11-10-17-13-20(30-3)21(31-4)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-15,19,22H,10-12H2,1-4H3,(H,25,29)(H,27,28)/t19-,22?/m0/s1
• InChIKey: WSBGVLHRRFXMNO-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273166
• PubChem CID: 16407344

CALCULATED PROPERTIES

• Acid pKa: 3.6950183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0376906
• LogD (pH = 7.4): 0.5338373
• Log P: 3.8413112
• Molar Refractivity: 117.2162 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