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

• ChemBase ID: 197062
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)c1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-2-6-15-11-20(25)29-18-12-16(9-10-17(15)18)28-13-19(24)23-21(22(26)27)14-7-4-3-5-8-14/h3-5,7-12,21H,2,6,13H2,1H3,(H,23,24)(H,26,27)/t21-/m0/s1
• InChIKey: OWIDENJXOUJICE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252972
• PubChem CID: 1750266

CALCULATED PROPERTIES

• Acid pKa: 3.2334063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87749606
• LogD (pH = 7.4): -0.3160361
• Log P: 3.1233497
• Molar Refractivity: 104.7418 cm^3
• Polarizability: 40.605003 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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