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

• ChemBase ID: 217130
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: N1(C(=O)N[C@H](C(=O)O)CCSC)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H28N2O5S/c1-29-19-13-16-9-11-25(23(28)24-18(22(26)27)10-12-31-3)21(15-7-5-4-6-8-15)17(16)14-20(19)30-2/h4-8,13-14,18,21H,9-12H2,1-3H3,(H,24,28)(H,26,27)/t18-,21?/m0/s1
• InChIKey: YNXOANUOEUPDPD-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273040
• PubChem CID: 16407251

CALCULATED PROPERTIES

• Acid pKa: 3.6208057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3633451
• LogD (pH = 7.4): -0.09703643
• Log P: 3.2386296
• Molar Refractivity: 120.6313 cm^3
• Polarizability: 46.729473 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds