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

• ChemBase ID: 216995
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: N1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H28N2O5/c1-33-23-16-20-13-14-29(25(19-11-7-4-8-12-19)21(20)17-24(23)34-2)27(32)28-22(26(30)31)15-18-9-5-3-6-10-18/h3-12,16-17,22,25H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t22-,25?/m0/s1
• InChIKey: OXAUVGQJEVPWSI-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272905
• PubChem CID: 16407140

CALCULATED PROPERTIES

• Acid pKa: 3.6593401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4054458
• LogD (pH = 7.4): 0.92212766
• Log P: 4.2435274
• Molar Refractivity: 128.1616 cm^3
• Polarizability: 49.561886 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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