(2S)-4-(methylsulfanyl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase ID: 216535
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C22H25NO6S/c1-10-8-16-19(20-18(10)11(2)13(4)28-20)12(3)14(22(27)29-16)9-17(24)23-15(21(25)26)6-7-30-5/h8,15H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
• InChIKey: BNKMGIZLFZJVGR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164272445
• PubChem CID: 16406835

CALCULATED PROPERTIES

• Acid pKa: 4.106765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6957793
• LogD (pH = 7.4): 0.008393994
• Log P: 3.1030686
• Molar Refractivity: 114.9134 cm^3
• Polarizability: 44.902596 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