(2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid

• ChemBase ID: 181118
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(=O)c2c(oc1C)c(CN[C@@H](C(=O)O)C(C)C)c(cc2)O)Oc1ccccc1
• Canonical SMILES: CC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C22H23NO6/c1-12(2)18(22(26)27)23-11-16-17(24)10-9-15-19(25)20(13(3)28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12,18,23-24H,11H2,1-3H3,(H,26,27)/t18-/m1/s1
• InChIKey: XIOZQUAUBCZYNY-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164237028
• PubChem CID: 11963699

CALCULATED PROPERTIES

• Acid pKa: 1.1102874
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6532081
• LogD (pH = 7.4): -0.7340917
• Log P: 1.1396008
• Molar Refractivity: 108.1375 cm^3
• Polarizability: 41.423622 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds