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

• ChemBase ID: 199343
• Molecular Formular: C25H23NO6S
• Molecular Mass: 465.51822
• Monoisotopic Mass: 465.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C25H23NO6S/c1-14-11-31-21-10-22-18(8-17(14)21)15(2)19(25(30)32-22)9-23(27)26-20(24(28)29)13-33-12-16-6-4-3-5-7-16/h3-8,10-11,20H,9,12-13H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: BQGLLXMDDWNAIR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255253
• PubChem CID: 1755094

CALCULATED PROPERTIES

• Acid pKa: 3.5453076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8468363
• LogD (pH = 7.4): 0.4335601
• Log P: 3.7949138
• Molar Refractivity: 124.6729 cm^3
• Polarizability: 49.10976 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