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

• ChemBase ID: 203699
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C29H29NO6S/c1-18(2)27(30-37(33,34)23-13-10-19(3)11-14-23)29(32)35-22-12-15-24-20(4)25(28(31)36-26(24)17-22)16-21-8-6-5-7-9-21/h5-15,17-18,27,30H,16H2,1-4H3/t27-/m0/s1
• InChIKey: NVEMKHFLNPWIMP-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259609
• PubChem CID: 1766855

CALCULATED PROPERTIES

• Acid pKa: 10.360709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.1378956
• LogD (pH = 7.4): 6.13748
• Log P: 6.137901
• Molar Refractivity: 141.1003 cm^3
• Polarizability: 55.558178 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