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

• ChemBase ID: 192856
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C21H27NO6/c1-4-5-6-7-8-17-13(2)16-10-9-15(11-18(16)28-21(17)26)27-12-19(23)22-14(3)20(24)25/h9-11,14H,4-8,12H2,1-3H3,(H,22,23)(H,24,25)/t14-/m0/s1
• InChIKey: SSNNGMRBCCUBQG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248766
• PubChem CID: 1784588

CALCULATED PROPERTIES

• Acid pKa: 3.1314285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.143509
• LogD (pH = 7.4): 0.02819325
• Log P: 3.484941
• Molar Refractivity: 103.0379 cm^3
• Polarizability: 40.234184 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