3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197457
• Molecular Formular: C30H31NO6S
• Molecular Mass: 533.63524
• Monoisotopic Mass: 533.18720872
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H31NO6S/c1-19(2)16-27(31-38(34,35)24-13-10-20(3)11-14-24)30(33)36-23-12-15-25-21(4)26(29(32)37-28(25)18-23)17-22-8-6-5-7-9-22/h5-15,18-19,27,31H,16-17H2,1-4H3/t27-/m1/s1
• InChIKey: LUSNJECCCMJYRW-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253367
• PubChem CID: 1751142

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5045104
• LogD (pH = 7.4): 6.5040956
• Log P: 6.5045156
• Molar Refractivity: 145.7783 cm^3
• Polarizability: 57.398132 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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