methyl (2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoate

• ChemBase ID: 224373
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)CCSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H25NO6S/c1-11-10-28-19-13(3)20-15(8-14(11)19)12(2)16(21(25)29-20)9-18(24)23-17(6-7-30-5)22(26)27-4/h8,10,17H,6-7,9H2,1-5H3,(H,23,24)/t17-/m0/s1
• InChIKey: KFFBAZZKRYHHBX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoate

Database IDs

• PubChem SID: 164280283
• PubChem CID: 51052330

CALCULATED PROPERTIES

• Acid pKa: 12.062107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.049401
• LogD (pH = 7.4): 3.049393
• Log P: 3.0494013
• Molar Refractivity: 114.5328 cm^3
• Polarizability: 45.227757 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds