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

• ChemBase ID: 196108
• 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)Cc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-2-15-11-21(25)29-19-12-16(8-9-17(15)19)28-13-20(24)23-18(22(26)27)10-14-6-4-3-5-7-14/h3-9,11-12,18H,2,10,13H2,1H3,(H,23,24)(H,26,27)/t18-/m0/s1
• InChIKey: HVYQNVUUFHVCHX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252018
• PubChem CID: 1800097

CALCULATED PROPERTIES

• Acid pKa: 3.4064257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88601434
• LogD (pH = 7.4): -0.43384168
• Log P: 2.9674423
• Molar Refractivity: 104.8958 cm^3
• Polarizability: 40.60874 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