(2S)-5-(benzyloxy)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-oxopentanoic acid

• ChemBase ID: 182840
• Molecular Formular: C24H23NO8
• Molecular Mass: 453.44132
• Monoisotopic Mass: 453.1423667
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCC(=O)OCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H23NO8/c1-15-11-23(28)33-20-12-17(7-8-18(15)20)31-14-21(26)25-19(24(29)30)9-10-22(27)32-13-16-5-3-2-4-6-16/h2-8,11-12,19H,9-10,13-14H2,1H3,(H,25,26)(H,29,30)/t19-/m0/s1
• InChIKey: BVNXKOZQNDTLCK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(benzyloxy)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-5-(benzyloxy)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}-5-oxopentanoic acid

Database IDs

• PubChem SID: 164238750
• PubChem CID: 1760696

CALCULATED PROPERTIES

• Acid pKa: 3.2425792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14656293
• LogD (pH = 7.4): -1.0538819
• Log P: 2.3837638
• Molar Refractivity: 115.8479 cm^3
• Polarizability: 45.108253 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds