4-methyl-2-oxo-3-propyl-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 184056
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)CCC)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-6-7-21-17(5)20-13-10-18(14-22(20)32-24(21)27)31-25(28)23(15(2)3)26-33(29,30)19-11-8-16(4)9-12-19/h8-15,23,26H,6-7H2,1-5H3/t23-/m1/s1
• InChIKey: YJWVNXRJLBVTEM-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4-methyl-2-oxo-3-propylchromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164239966
• PubChem CID: 982032

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4486604
• LogD (pH = 7.4): 5.4482446
• Log P: 5.4486656
• Molar Refractivity: 125.6063 cm^3
• Polarizability: 49.662235 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds