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

• ChemBase ID: 195817
• 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)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H31NO6S/c1-5-20(3)28(31-38(34,35)24-14-11-19(2)12-15-24)30(33)36-23-13-16-25-21(4)26(29(32)37-27(25)18-23)17-22-9-7-6-8-10-22/h6-16,18,20,28,31H,5,17H2,1-4H3/t20-,28+/m0/s1
• InChIKey: LBKBGRLJVUBTRF-WTYVLRPYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251727
• PubChem CID: 1799457

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.582464
• LogD (pH = 7.4): 6.5820484
• Log P: 6.5824695
• Molar Refractivity: 145.7013 cm^3
• Polarizability: 57.39813 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