(2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-1-oxobutan-2-aminium trifluoroacetate

• ChemBase ID: 183480
• Molecular Formular: C24H22F3NO8
• Molecular Mass: 509.4285896
• Monoisotopic Mass: 509.12975133
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]([NH3+])C(C)C)cc2)c1cc2c(OCCO2)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.CC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)[NH3+])C
• InChI: InChI=1S/C22H21NO6.C2HF3O2/c1-12(2)20(23)22(25)29-14-4-5-15-18(10-14)28-11-16(21(15)24)13-3-6-17-19(9-13)27-8-7-26-17;3-2(4,5)1(6)7/h3-6,9-12,20H,7-8,23H2,1-2H3;(H,6,7)/t20-;/m1./s1
• InChIKey: XOGUEKRLEYDWJM-VEIFNGETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-1-oxobutan-2-aminium trifluoroacetate
• IUPAC Traditional name: (2R)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}-3-methyl-1-oxobutan-2-aminium trifluoroacetate

Database IDs

• PubChem SID: 164239390
• PubChem CID: 52993308

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3805372
• LogD (pH = 7.4): 2.8086486
• Log P: 2.9900916
• Molar Refractivity: 115.972 cm^3
• Polarizability: 41.014683 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Classification: Rare Derivatives of Natural Compounds