(2R)-2-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 204573
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C25H23NO6S/c1-13-16-9-18-19(15-7-5-4-6-8-15)11-31-22(18)14(2)23(16)32-25(30)17(13)10-21(27)26-20(12-33-3)24(28)29/h4-9,11,20H,10,12H2,1-3H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: KAZRLJIGHUCVCL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164260483
• PubChem CID: 1769081

CALCULATED PROPERTIES

• Acid pKa: 3.3944297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7285429
• LogD (pH = 7.4): 0.4171265
• Log P: 3.821444
• Molar Refractivity: 125.1473 cm^3
• Polarizability: 50.456646 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