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

• ChemBase ID: 184871
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(=O)c2c(oc1C)c(CN[C@@H](C(=O)O)C(CC)C)c(cc2)O)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C23H25NO6/c1-4-13(2)19(23(27)28)24-12-17-18(25)11-10-16-20(26)21(14(3)29-22(16)17)30-15-8-6-5-7-9-15/h5-11,13,19,24-25H,4,12H2,1-3H3,(H,27,28)/t13?,19-/m1/s1
• InChIKey: PIACXWSWDHTWCT-GAGCMDECSA-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-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164240781
• PubChem CID: 16396108

CALCULATED PROPERTIES

• Acid pKa: 1.1871606
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0979635
• LogD (pH = 7.4): -0.2893449
• Log P: 1.5834737
• Molar Refractivity: 112.7385 cm^3
• Polarizability: 43.260475 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds