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

• ChemBase ID: 189566
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C19H23NO6/c1-4-12-8-18(22)26-16-9-13(5-6-14(12)16)25-10-17(21)20-15(19(23)24)7-11(2)3/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,20,21)(H,23,24)/t15-/m0/s1
• InChIKey: JLBAEVOIHDERHA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245476
• PubChem CID: 1795532

CALCULATED PROPERTIES

• Acid pKa: 3.4211516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4978919
• LogD (pH = 7.4): -0.8322463
• Log P: 2.565226
• Molar Refractivity: 93.9504 cm^3
• Polarizability: 36.56895 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds