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

• ChemBase ID: 197815
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H21NO6/c1-3-14-11-19(24)29-18-12-16(9-10-17(14)18)28-13(2)21(25)23-20(22(26)27)15-7-5-4-6-8-15/h4-13,20H,3H2,1-2H3,(H,23,25)(H,26,27)/t13?,20-/m0/s1
• InChIKey: WXRJBUAEMUEPGE-JDOQCHFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253725
• PubChem CID: 16399041

CALCULATED PROPERTIES

• Acid pKa: 3.3098624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0740535
• LogD (pH = 7.4): -0.1764559
• Log P: 3.2475452
• Molar Refractivity: 104.6347 cm^3
• Polarizability: 40.604862 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds