(2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

• ChemBase ID: 221215
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C22H21NO7/c1-12(2)21(22(27)28)23-19(26)11-29-14-8-15(24)20-16(25)10-17(30-18(20)9-14)13-6-4-3-5-7-13/h3-10,12,21,24H,11H2,1-2H3,(H,23,26)(H,27,28)/t21-/m0/s1
• InChIKey: MMMKHKOPUKRPLE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164277125
• PubChem CID: 42507357

CALCULATED PROPERTIES

• Acid pKa: 2.9773467
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5015468
• LogD (pH = 7.4): -0.52165717
• Log P: 2.9851081
• Molar Refractivity: 107.7929 cm^3
• Polarizability: 41.224926 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds