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

• ChemBase ID: 195918
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H27NO6S/c1-6-16(4)23(25-32(28,29)18-9-7-14(2)8-10-18)24(27)31-20-12-15(3)11-19-22(20)17(5)13-21(26)30-19/h7-13,16,23,25H,6H2,1-5H3/t16-,23+/m0/s1
• InChIKey: ORVBCMVPZJJNOM-QMHKHESXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251828
• PubChem CID: 1799652

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• 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: 47.75231 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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