(2R)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206939
• Molecular Formular: C24H21NO6S
• Molecular Mass: 451.49164
• Monoisotopic Mass: 451.1089584
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C24H21NO6S/c1-13-15-8-17-18(14-6-4-3-5-7-14)11-30-20(17)10-21(15)31-24(29)16(13)9-22(26)25-19(12-32-2)23(27)28/h3-8,10-11,19H,9,12H2,1-2H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: PXCDTEPLWHGMEK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164262849
• PubChem CID: 1777626

CALCULATED PROPERTIES

• Acid pKa: 3.38102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2023089
• LogD (pH = 7.4): -0.09961326
• Log P: 3.3080225
• Molar Refractivity: 120.1061 cm^3
• Polarizability: 48.691845 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds