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

• ChemBase ID: 199161
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H25NO6S/c1-14-16(3)32-22-11-23-19(9-18(14)22)15(2)20(26(31)33-23)10-24(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: SDCBABMPBIYCAX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255071
• PubChem CID: 1754485

CALCULATED PROPERTIES

• Acid pKa: 3.5478547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.04885
• LogD (pH = 7.4): 0.6339402
• Log P: 3.9944751
• Molar Refractivity: 129.8226 cm^3
• Polarizability: 50.871418 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