4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 203524
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-6-17-13-21(26)31-23-16(5)20(12-11-19(17)23)30-24(27)22(14(2)3)25-32(28,29)18-9-7-15(4)8-10-18/h7-14,22,25H,6H2,1-5H3/t22-/m0/s1
• InChIKey: SMPCUZLZGTUEQJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259434
• PubChem CID: 1766555

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1219625
• LogD (pH = 7.4): 5.1215467
• Log P: 5.121968
• Molar Refractivity: 121.6894 cm^3
• Polarizability: 47.752106 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds