trifluoroacetic acid 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-[(2R)-2-aminopropanamido]hexanoate

• ChemBase ID: 184421
• Molecular Formular: C26H26F4N2O7
• Molecular Mass: 554.4874528
• Monoisotopic Mass: 554.16761406
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCNC(=O)[C@H](N)C)cc2)c1ccc(cc1)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)CCCCCNC(=O)[C@H](N)C
• InChI: InChI=1S/C24H25FN2O5.C2HF3O2/c1-15(26)24(30)27-12-4-2-3-5-22(28)32-18-10-11-19-21(13-18)31-14-20(23(19)29)16-6-8-17(25)9-7-16;3-2(4,5)1(6)7/h6-11,13-15H,2-5,12,26H2,1H3,(H,27,30);(H,6,7)/t15-;/m1./s1
• InChIKey: PMNGQJFZZIUSGS-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-[(2R)-2-aminopropanamido]hexanoate
• IUPAC Traditional name: trifluoroacetic acid 3-(4-fluorophenyl)-4-oxochromen-7-yl 6-[(2R)-2-aminopropanamido]hexanoate

Database IDs

• PubChem SID: 164240331
• PubChem CID: 52993367

CALCULATED PROPERTIES

• Acid pKa: 14.961067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3873645
• LogD (pH = 7.4): 2.0146728
• Log P: 3.0416937
• Molar Refractivity: 116.4025 cm^3
• Polarizability: 45.01377 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds