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

• ChemBase ID: 217025
• Molecular Formular: C24H30N2O6S
• Molecular Mass: 474.5698
• Monoisotopic Mass: 474.18245769
• SMILES: N1(C(=O)N[C@H](C(=O)O)CCSC)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)N1CCc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H30N2O6S/c1-30-17-7-5-15(6-8-17)22-18-14-21(32-3)20(31-2)13-16(18)9-11-26(22)24(29)25-19(23(27)28)10-12-33-4/h5-8,13-14,19,22H,9-12H2,1-4H3,(H,25,29)(H,27,28)/t19-,22?/m0/s1
• InChIKey: STIUCRPIPHGCTG-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272935
• PubChem CID: 16407166

CALCULATED PROPERTIES

• Acid pKa: 3.512245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1010572
• LogD (pH = 7.4): -0.2907346
• Log P: 3.0809584
• Molar Refractivity: 127.0945 cm^3
• Polarizability: 49.26381 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds