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

• ChemBase ID: 197778
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H27NO6S/c1-4-19(3)27(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-24(20-8-6-5-7-9-20)17-26(30)35-25(23)16-21/h5-17,19,27,29H,4H2,1-3H3/t19-,27+/m0/s1
• InChIKey: UXYSPIMGKIZBNS-UZTOHYMASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253688
• PubChem CID: 1751875

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.742345
• LogD (pH = 7.4): 5.7419295
• Log P: 5.7423506
• Molar Refractivity: 145.9189 cm^3
• Polarizability: 53.710827 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds