(2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 202101
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H23NO6S/c1-14-16-10-18-19(15-6-4-3-5-7-15)13-31-21(18)12-22(16)32-25(30)17(14)11-23(27)26-20(24(28)29)8-9-33-2/h3-7,10,12-13,20H,8-9,11H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: QNNUOYVVPBMJSR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164258011
• PubChem CID: 1763129

CALCULATED PROPERTIES

• Acid pKa: 3.4658315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4993889
• LogD (pH = 7.4): 0.13857816
• Log P: 3.5238898
• Molar Refractivity: 124.8175 cm^3
• Polarizability: 50.53287 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds