(2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 221842
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H23NO7/c1-22(2)11-17(25)20-16(24)9-14(10-18(20)30-22)29-12-19(26)23-15(21(27)28)8-13-6-4-3-5-7-13/h3-7,9-10,15,24H,8,11-12H2,1-2H3,(H,23,26)(H,27,28)/t15-/m0/s1
• InChIKey: BQFWHEBDCDOCTN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164277752
• PubChem CID: 29148408

CALCULATED PROPERTIES

• Acid pKa: 3.125342
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.44815436
• LogD (pH = 7.4): -0.66384757
• Log P: 2.7952697
• Molar Refractivity: 106.5664 cm^3
• Polarizability: 41.41422 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