(2R)-3-(benzylsulfanyl)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase ID: 209621
• Molecular Formular: C31H27NO6S
• Molecular Mass: 541.61418
• Monoisotopic Mass: 541.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C31H27NO6S/c1-18-8-10-21(11-9-18)25-15-37-27-14-28-22(12-24(25)27)19(2)23(31(36)38-28)13-29(33)32-26(30(34)35)17-39-16-20-6-4-3-5-7-20/h3-12,14-15,26H,13,16-17H2,1-2H3,(H,32,33)(H,34,35)/t26-/m0/s1
• InChIKey: MGTLFTTXJFRGBO-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

Database IDs

• PubChem SID: 164265531
• PubChem CID: 1787110

CALCULATED PROPERTIES

• Acid pKa: 3.5417655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4906507
• LogD (pH = 7.4): 2.0796518
• Log P: 5.442139
• Molar Refractivity: 149.8091 cm^3
• Polarizability: 60.05857 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds