4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196036
• Molecular Formular: C27H33NO6S
• Molecular Mass: 499.61902
• Monoisotopic Mass: 499.20285878
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCCC)[C@@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H]([C@@H](CC)C)NS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C27H33NO6S/c1-6-8-9-20-16-24(29)33-22-14-18(4)15-23(25(20)22)34-27(30)26(19(5)7-2)28-35(31,32)21-12-10-17(3)11-13-21/h10-16,19,26,28H,6-9H2,1-5H3/t19-,26-/m1/s1
• InChIKey: WXMGRRDQNZMHPV-NIYFSFCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164251946
• PubChem CID: 1799925

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4556684
• LogD (pH = 7.4): 6.4552526
• Log P: 6.4556737
• Molar Refractivity: 135.4924 cm^3
• Polarizability: 53.26453 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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