5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride

• ChemBase ID: 181589
• Molecular Formular: C21H23Cl2F3N2O4S
• Molecular Mass: 527.3845296
• Monoisotopic Mass: 526.07076825
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC(=O)[C@H](N)C(CC)C)C)C(F)(F)F)c1nc(sc1)C.Cl.Cl
• Canonical SMILES: CCC([C@H](C(=O)Oc1cc(C)c2c(c1)oc(c(c2=O)c1csc(n1)C)C(F)(F)F)N)C.Cl.Cl
• InChI: InChI=1S/C21H21F3N2O4S.2ClH/c1-5-9(2)17(25)20(28)29-12-6-10(3)15-14(7-12)30-19(21(22,23)24)16(18(15)27)13-8-31-11(4)26-13;;/h6-9,17H,5,25H2,1-4H3;2*1H/t9?,17-;;/m1../s1
• InChIKey: TXMVKFXBLOLGLM-HQOYSINFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride
• IUPAC Traditional name: 5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride

Database IDs

• PubChem SID: 164237499
• PubChem CID: 52993197

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.800825
• LogD (pH = 7.4): 4.224234
• Log P: 4.403018
• Molar Refractivity: 109.1617 cm^3
• Polarizability: 41.117847 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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