(2R)-N-(2-methylpropyl)-4-(methylsulfanyl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanamide

• ChemBase ID: 216155
• Molecular Formular: C26H34N2O5S
• Molecular Mass: 486.62356
• Monoisotopic Mass: 486.2188432
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)N[C@@H](C(=O)NCC(C)C)CCSC)C)C)C)C
• Canonical SMILES: CSCC[C@H](C(=O)NCC(C)C)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C26H34N2O5S/c1-13(2)12-27-25(30)19(8-9-34-7)28-21(29)11-18-16(5)23-20(33-26(18)31)10-14(3)22-15(4)17(6)32-24(22)23/h10,13,19H,8-9,11-12H2,1-7H3,(H,27,30)(H,28,29)/t19-/m1/s1
• InChIKey: AMKHMNVEEVGRFL-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272065
• PubChem CID: 16406600

CALCULATED PROPERTIES

• Acid pKa: 12.531408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.764105
• LogD (pH = 7.4): 3.7641022
• Log P: 3.764105
• Molar Refractivity: 135.3765 cm^3
• Polarizability: 52.943783 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds