4,8-dimethyl-2-oxo-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 201334
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)C(C)C
• InChI: InChI=1S/C23H25NO6S/c1-13(2)21(24-31(27,28)17-8-6-14(3)7-9-17)23(26)29-19-11-10-18-15(4)12-20(25)30-22(18)16(19)5/h6-13,21,24H,1-5H3/t21-/m1/s1
• InChIKey: KNPLGINMHSHNSJ-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164257244
• PubChem CID: 1759620

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.677394
• LogD (pH = 7.4): 4.676978
• Log P: 4.677399
• Molar Refractivity: 117.0884 cm^3
• Polarizability: 45.916103 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds