3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 203252
• Molecular Formular: C30H31NO6S
• Molecular Mass: 533.63524
• Monoisotopic Mass: 533.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H31NO6S/c1-18(2)27(31-38(34,35)23-13-11-19(3)12-14-23)30(33)36-26-16-15-24-20(4)25(17-22-9-7-6-8-10-22)29(32)37-28(24)21(26)5/h6-16,18,27,31H,17H2,1-5H3/t27-/m0/s1
• InChIKey: MVYDIUREGJBVCO-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164259162
• PubChem CID: 1765985

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.651317
• LogD (pH = 7.4): 6.6509013
• Log P: 6.6513224
• Molar Refractivity: 146.1415 cm^3
• Polarizability: 57.32378 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