(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 200068
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-12-19(24)23-15(4)21(25)26/h10-11,15H,5-9,12H2,1-4H3,(H,23,24)(H,25,26)/t15-/m0/s1
• InChIKey: WWQJFHHQQHPNKG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164255978
• PubChem CID: 1804893

CALCULATED PROPERTIES

• Acid pKa: 3.288061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8041834
• LogD (pH = 7.4): 0.5697594
• Log P: 3.9983625
• Molar Refractivity: 108.0791 cm^3
• Polarizability: 41.99562 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