(2S)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase ID: 201589
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C21H27NO6/c1-4-5-6-14-10-20(24)28-18-11-15(7-8-16(14)18)27-12-19(23)22-17(21(25)26)9-13(2)3/h7-8,10-11,13,17H,4-6,9,12H2,1-3H3,(H,22,23)(H,25,26)/t17-/m0/s1
• InChIKey: ZKSKWALACRWCGI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257499
• PubChem CID: 1760482

CALCULATED PROPERTIES

• Acid pKa: 3.4210365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3869191
• LogD (pH = 7.4): 0.056860894
• Log P: 3.4543633
• Molar Refractivity: 103.1524 cm^3
• Polarizability: 40.23433 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds