(2R)-3-(benzylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 201105
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H25NO6S/c1-14-11-32-23-16(3)24-19(9-18(14)23)15(2)20(26(31)33-24)10-22(28)27-21(25(29)30)13-34-12-17-7-5-4-6-8-17/h4-9,11,21H,10,12-13H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: KEHQZFHUKYAMAU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164257015
• PubChem CID: 1759046

CALCULATED PROPERTIES

• Acid pKa: 3.556299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3708453
• LogD (pH = 7.4): 0.95053935
• Log P: 4.3083353
• Molar Refractivity: 129.7141 cm^3
• Polarizability: 50.874046 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