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

• ChemBase ID: 195083
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-7-17-13-22(27)31-23-15(2)20(11-10-18(17)23)30-14-21(26)25-19(24(28)29)12-16-8-5-4-6-9-16/h4-6,8-11,13,19H,3,7,12,14H2,1-2H3,(H,25,26)(H,28,29)/t19-/m0/s1
• InChIKey: JUWNHTQEZSYOSE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250993
• PubChem CID: 1798674

CALCULATED PROPERTIES

• Acid pKa: 3.5137675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9469976
• LogD (pH = 7.4): 0.5542033
• Log P: 3.9254324
• Molar Refractivity: 114.538 cm^3
• Polarizability: 44.20723 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds