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

• ChemBase ID: 196328
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-2-6-16-12-22(26)30-20-13-17(9-10-18(16)20)29-14-21(25)24-19(23(27)28)11-15-7-4-3-5-8-15/h3-5,7-10,12-13,19H,2,6,11,14H2,1H3,(H,24,25)(H,27,28)/t19-/m0/s1
• InChIKey: GMUITAQRKPMGHO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252238
• PubChem CID: 1800621

CALCULATED PROPERTIES

• Acid pKa: 3.4063282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3304896
• LogD (pH = 7.4): 0.010702052
• Log P: 3.412011
• Molar Refractivity: 109.4968 cm^3
• Polarizability: 42.444263 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds