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

• ChemBase ID: 184846
• Molecular Formular: C22H28Cl2N2O4S
• Molecular Mass: 487.43972
• Monoisotopic Mass: 486.11468375
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](N)C(C)C)c(c2)CCCC.Cl.Cl
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)[C@@H](C(C)C)N)occ(c2=O)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C22H26N2O4S.2ClH/c1-5-6-7-14-8-15-19(9-18(14)28-22(26)20(23)12(2)3)27-10-16(21(15)25)17-11-29-13(4)24-17;;/h8-12,20H,5-7,23H2,1-4H3;2*1H/t20-;;/m1../s1
• InChIKey: JZFPHEAGKHTECE-FAVHNTAZSA-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-methylbutanoate dihydrochloride
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl (2R)-2-amino-3-methylbutanoate dihydrochloride

Database IDs

• PubChem SID: 164240756
• PubChem CID: 52993401

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.882242
• LogD (pH = 7.4): 4.310353
• Log P: 4.491794
• Molar Refractivity: 111.8431 cm^3
• Polarizability: 43.592796 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds