4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197958
• Molecular Formular: C30H31NO7S
• Molecular Mass: 549.63464
• Monoisotopic Mass: 549.18212334
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H31NO7S/c1-6-19(3)28(31-39(34,35)23-13-7-18(2)8-14-23)30(33)37-26-16-15-24-25(17-27(32)38-29(24)20(26)4)21-9-11-22(36-5)12-10-21/h7-17,19,28,31H,6H2,1-5H3/t19-,28+/m0/s1
• InChIKey: AVSJMWHVKMEQPC-HMILPKGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253868
• PubChem CID: 1752073

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.0980954
• LogD (pH = 7.4): 6.0976796
• Log P: 6.0981007
• Molar Refractivity: 157.4233 cm^3
• Polarizability: 58.00282 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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