4-butyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 195534
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO6S/c1-3-4-10-22-18-28(31)36-27-19-23(13-16-25(22)27)35-29(32)26(17-21-8-6-5-7-9-21)30-37(33,34)24-14-11-20(2)12-15-24/h5-9,11-16,18-19,26,30H,3-4,10,17H2,1-2H3/t26-/m0/s1
• InChIKey: GRBOZQAAJJARNL-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251444
• PubChem CID: 1749148

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2665095
• LogD (pH = 7.4): 6.2660937
• Log P: 6.266515
• Molar Refractivity: 141.4736 cm^3
• Polarizability: 55.558765 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