tris(trifluoroacetic acid) 2-[(1S)-1-aminoethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-aminopropanoate

• ChemBase ID: 184164
• Molecular Formular: C26H26F9N3O10S
• Molecular Mass: 743.5493688
• Monoisotopic Mass: 743.11951903
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](N)C)CC)[C@@H](N)C.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCc1cc2c(cc1OC(=O)[C@H](N)C)oc(c(c2=O)c1scc(n1)C)[C@@H](N)C
• InChI: InChI=1S/C20H23N3O4S.3C2HF3O2/c1-5-12-6-13-15(7-14(12)27-20(25)11(4)22)26-18(10(3)21)16(17(13)24)19-23-9(2)8-28-19;3*3-2(4,5)1(6)7/h6-8,10-11H,5,21-22H2,1-4H3;3*(H,6,7)/t10-,11+;;;/m0.../s1
• InChIKey: BYPMNIZMZDEJMX-DELBANIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(trifluoroacetic acid) 2-[(1S)-1-aminoethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-aminopropanoate
• IUPAC Traditional name: tris(trifluoroacetic acid) 2-[(1S)-1-aminoethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl (2R)-2-aminopropanoate

Database IDs

• PubChem SID: 164240074
• PubChem CID: 52993355

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0808885
• LogD (pH = 7.4): 0.78558844
• Log P: 2.1800177
• Molar Refractivity: 107.0846 cm^3
• Polarizability: 41.450874 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 3 CF3COOH
• Classification: Derivatives & analogs of Natural Compounds