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

• ChemBase ID: 204915
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)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)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6S/c1-14-17-11-19-22(32-15(2)24(19)16-7-5-4-6-8-16)13-21(17)33-26(31)18(14)12-23(28)27-20(25(29)30)9-10-34-3/h4-8,11,13,20H,9-10,12H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: RHYGVQJHIBPZQT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260825
• PubChem CID: 1771343

CALCULATED PROPERTIES

• Acid pKa: 3.4690087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7019999
• LogD (pH = 7.4): 0.3390391
• Log P: 3.7234511
• Molar Refractivity: 129.9672 cm^3
• Polarizability: 52.295326 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