5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 184672
• Molecular Formular: C27H25NO7S
• Molecular Mass: 507.5549
• Monoisotopic Mass: 507.13517315
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H25NO7S/c1-16(2)26(28-36(32,33)20-11-9-17(3)10-12-20)27(31)34-19-13-21(29)25-22(30)15-23(35-24(25)14-19)18-7-5-4-6-8-18/h4-16,26,28-29H,1-3H3/t26-/m0/s1
• InChIKey: ZIFTUWORMFTAEC-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164240582
• PubChem CID: 5578811

CALCULATED PROPERTIES

• Acid pKa: 8.116416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.3940034
• LogD (pH = 7.4): 5.3193827
• Log P: 5.3950434
• Molar Refractivity: 135.1687 cm^3
• Polarizability: 52.481388 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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