3-(2-fluorophenoxy)-4-oxo-4H-chromen-7-yl 2-[(2S)-2-[(2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanamido]propanamido]acetate trifluoroacetate

• ChemBase ID: 201887
• Molecular Formular: C31H27F4N3O10
• Molecular Mass: 677.5537928
• Monoisotopic Mass: 677.16325696
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(cc1)O)C)cc2)Oc1c(F)cccc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.O=C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1F)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])C
• InChI: InChI=1S/C29H26FN3O8.C2HF3O2/c1-16(33-29(38)22(31)12-17-6-8-18(34)9-7-17)28(37)32-14-26(35)40-19-10-11-20-24(13-19)39-15-25(27(20)36)41-23-5-3-2-4-21(23)30;3-2(4,5)1(6)7/h2-11,13,15-16,22,34H,12,14,31H2,1H3,(H,32,37)(H,33,38);(H,6,7)/t16-,22+;/m0./s1
• InChIKey: YODXZYOQCQHJRB-JXVZSMLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-4-oxo-4H-chromen-7-yl 2-[(2S)-2-[(2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanamido]propanamido]acetate trifluoroacetate
• IUPAC Traditional name: 3-(2-fluorophenoxy)-4-oxochromen-7-yl 2-[(2S)-2-[(2R)-2-ammonio-3-(4-hydroxyphenyl)propanamido]propanamido]acetate trifluoroacetate

Database IDs

• PubChem SID: 164257797
• PubChem CID: 52993904

CALCULATED PROPERTIES

• Acid pKa: 9.506919
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.15981641
• LogD (pH = 7.4): 1.8305774
• Log P: 2.1910594
• Molar Refractivity: 154.7114 cm^3
• Polarizability: 55.21894 Å^3
• Polar Surface Area: 167.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Description: Conformers *D-isomer
• Classification: Rare Derivatives of Natural Compounds