6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate dihydrochloride

• ChemBase ID: 183638
• Molecular Formular: C26H28Cl2N2O5S
• Molecular Mass: 551.48192
• Monoisotopic Mass: 550.10959837
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@@H](Cc1ccc(cc1)O)N)c(c2)CCCC.Cl.Cl
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)[C@@H](Cc1ccc(cc1)O)N)occ(c2=O)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C26H26N2O5S.2ClH/c1-3-4-5-17-11-19-24(32-13-20(25(19)30)22-14-34-15(2)28-22)12-23(17)33-26(31)21(27)10-16-6-8-18(29)9-7-16;;/h6-9,11-14,21,29H,3-5,10,27H2,1-2H3;2*1H/t21-;;/m1../s1
• InChIKey: MFSXPAXBORMRIG-GHVWMZMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate dihydrochloride
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate dihydrochloride

Database IDs

• PubChem SID: 164239548
• PubChem CID: 52993321

CALCULATED PROPERTIES

• Acid pKa: 9.504766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.664143
• LogD (pH = 7.4): 4.8608146
• Log P: 4.95706
• Molar Refractivity: 129.4474 cm^3
• Polarizability: 50.1068 Å^3
• Polar Surface Area: 111.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds