(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

• ChemBase ID: 200628
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H27NO6/c1-5-6-7-14-10-18(24)28-20-13(4)16(9-8-15(14)20)27-11-17(23)22-19(12(2)3)21(25)26/h8-10,12,19H,5-7,11H2,1-4H3,(H,22,23)(H,25,26)/t19-/m0/s1
• InChIKey: WQCZTEYNLIZMQT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164256538
• PubChem CID: 1758400

CALCULATED PROPERTIES

• Acid pKa: 3.4617136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.572719
• LogD (pH = 7.4): 0.2146987
• Log P: 3.6011698
• Molar Refractivity: 103.5156 cm^3
• Polarizability: 40.161728 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds