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

• ChemBase ID: 189784
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H21NO6/c1-4-11-7-16(21)25-14-8-12(5-6-13(11)14)24-9-15(20)19-17(10(2)3)18(22)23/h5-8,10,17H,4,9H2,1-3H3,(H,19,20)(H,22,23)/t17-/m0/s1
• InChIKey: JWPMNLOQUVPRIH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245694
• PubChem CID: 904924

CALCULATED PROPERTIES

• Acid pKa: 3.330316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.044563442
• LogD (pH = 7.4): -1.2208915
• Log P: 2.1986113
• Molar Refractivity: 89.2724 cm^3
• Polarizability: 34.73813 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds