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

• ChemBase ID: 205888
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-4-12-7-18(25)29-15-8-13(5-6-14(12)15)28-10-17(24)21-9-16(23)22-19(11(2)3)20(26)27/h5-8,11,19H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)(H,26,27)/t19-/m0/s1
• InChIKey: PQHGTOLWTAXCKC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261798
• PubChem CID: 1775249

CALCULATED PROPERTIES

• Acid pKa: 3.5975251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8044173
• LogD (pH = 7.4): -2.2505825
• Log P: 1.0933279
• Molar Refractivity: 102.0759 cm^3
• Polarizability: 39.679474 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds