(2R)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 216735
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CSC)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C25H23NO6S/c1-13-9-19-22(23-21(13)17(11-31-23)15-7-5-4-6-8-15)14(2)16(25(30)32-19)10-20(27)26-18(12-33-3)24(28)29/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)(H,28,29)/t18-/m0/s1
• InChIKey: FHOBMCNFETWEIY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164272645
• PubChem CID: 16406957

CALCULATED PROPERTIES

• Acid pKa: 4.020649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3317766
• LogD (pH = 7.4): 0.6743376
• Log P: 3.821444
• Molar Refractivity: 125.1473 cm^3
• Polarizability: 50.457893 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