3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 181566
• Molecular Formular: C22H23ClFNO4
• Molecular Mass: 419.8737232
• Monoisotopic Mass: 419.12996412
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@@H](CC(C)C)N)cc2)c1ccc(cc1)F.Cl
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)N)C.Cl
• InChI: InChI=1S/C22H22FNO4.ClH/c1-12(2)10-18(24)22(26)28-16-8-9-17-19(11-16)27-13(3)20(21(17)25)14-4-6-15(23)7-5-14;/h4-9,11-12,18H,10,24H2,1-3H3;1H/t18-;/m1./s1
• InChIKey: YDMUCVSUUAYYDJ-GMUIIQOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl (2R)-2-amino-4-methylpentanoate hydrochloride

Database IDs

• PubChem SID: 164237476
• PubChem CID: 52993195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.661047
• LogD (pH = 7.4): 4.0348277
• Log P: 4.1883483
• Molar Refractivity: 104.4353 cm^3
• Polarizability: 40.09124 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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