(2R)-6-amino-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid; bis(trifluoroacetic acid)

• ChemBase ID: 181385
• Molecular Formular: C21H24F6N2O9
• Molecular Mass: 562.4136792
• Monoisotopic Mass: 562.13859968
• SMILES: c12c(CN[C@@H](C(=O)O)CCCCN)c(ccc1c(cc(=O)o2)C)O.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.NCCCC[C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C17H22N2O5.2C2HF3O2/c1-10-8-15(21)24-16-11(10)5-6-14(20)12(16)9-19-13(17(22)23)4-2-3-7-18;2*3-2(4,5)1(6)7/h5-6,8,13,19-20H,2-4,7,9,18H2,1H3,(H,22,23);2*(H,6,7)/t13-;;/m1../s1
• InChIKey: YBCXBGZEXYYTEG-FFXKMJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-amino-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid; bis(trifluoroacetic acid)
• IUPAC Traditional name: (2R)-6-amino-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}hexanoic acid; bis(trifluoroacetic acid)

Database IDs

• PubChem SID: 164237295
• PubChem CID: 52993175

CALCULATED PROPERTIES

• Acid pKa: 1.4476337
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.250461
• LogD (pH = 7.4): -4.2252007
• Log P: -4.1991224
• Molar Refractivity: 88.9502 cm^3
• Polarizability: 34.62451 Å^3
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COOH
• Classification: Rare Derivatives of Natural Compounds