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

• ChemBase ID: 206425
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)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)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H23NO6S/c1-13-16-9-18-21(31-14(2)23(18)15-7-5-4-6-8-15)11-20(16)32-25(30)17(13)10-22(27)26-19(12-33-3)24(28)29/h4-9,11,19H,10,12H2,1-3H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: DVWYPTKWMUYTAA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262335
• PubChem CID: 1775509

CALCULATED PROPERTIES

• Acid pKa: 3.3843224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4050242
• LogD (pH = 7.4): 0.100758
• Log P: 3.5075839
• Molar Refractivity: 125.2558 cm^3
• Polarizability: 50.454105 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