2-oxo-4-propyl-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 199515
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCC)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-5-6-17-13-22(26)31-21-14-18(9-12-20(17)21)30-24(27)23(15(2)3)25-32(28,29)19-10-7-16(4)8-11-19/h7-15,23,25H,5-6H2,1-4H3/t23-/m1/s1
• InChIKey: KJGMSBKMURYMPJ-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164255425
• PubChem CID: 1803764

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0531096
• LogD (pH = 7.4): 5.0526943
• Log P: 5.053115
• Molar Refractivity: 121.2492 cm^3
• Polarizability: 47.825348 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds