tris(trifluoroacetic acid) 2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-4-(methylsulfanyl)butanoate

• ChemBase ID: 181191
• Molecular Formular: C30H34F9N3O10S3
• Molecular Mass: 863.7856888
• Monoisotopic Mass: 863.12626128
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](N)CCSC)CC)[C@H](N)CCSC.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.CSCC[C@H](C(=O)Oc1cc2oc([C@@H](CCSC)N)c(c(=O)c2cc1CC)c1scc(n1)C)N
• InChI: InChI=1S/C24H31N3O4S3.3C2HF3O2/c1-5-14-10-15-19(11-18(14)31-24(29)17(26)7-9-33-4)30-22(16(25)6-8-32-3)20(21(15)28)23-27-13(2)12-34-23;3*3-2(4,5)1(6)7/h10-12,16-17H,5-9,25-26H2,1-4H3;3*(H,6,7)/t16-,17-;;;/m1.../s1
• InChIKey: LKJDDQZQHWCHFU-LRLNRCLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237101
• PubChem CID: 52993160

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81919116
• LogD (pH = 7.4): 2.0598705
• Log P: 3.4828744
• Molar Refractivity: 141.262 cm^3
• Polarizability: 54.925976 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 3 CF3COOH
• Classification: Rare Derivatives of Natural Compounds