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

• ChemBase ID: 208259
• Molecular Formular: C24H20BrNO6S
• Molecular Mass: 530.3877
• Monoisotopic Mass: 529.01947037
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C24H20BrNO6S/c1-12-15-7-17-18(13-3-5-14(25)6-4-13)10-31-20(17)9-21(15)32-24(30)16(12)8-22(27)26-19(11-33-2)23(28)29/h3-7,9-10,19H,8,11H2,1-2H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: WWIHRFCFRMBMIG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264169
• PubChem CID: 1783235

CALCULATED PROPERTIES

• Acid pKa: 3.3810194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.971061
• LogD (pH = 7.4): 0.6691392
• Log P: 4.076775
• Molar Refractivity: 127.7289 cm^3
• Polarizability: 51.426445 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds