(2S)-2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 216322
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C21H25NO6/c1-11(2)8-9-27-17-7-6-15-12(3)16(21(26)28-19(15)13(17)4)10-18(23)22-14(5)20(24)25/h6-8,14H,9-10H2,1-5H3,(H,22,23)(H,24,25)/t14-/m0/s1
• InChIKey: PPPNOJXLJMYITH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272232
• PubChem CID: 8016015

CALCULATED PROPERTIES

• Acid pKa: 3.3135436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61311257
• LogD (pH = 7.4): -0.6400883
• Log P: 2.7831087
• Molar Refractivity: 104.3741 cm^3
• Polarizability: 39.91523 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds