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

• ChemBase ID: 212788
• Molecular Formular: C25H22BrNO6S
• Molecular Mass: 544.41428
• Monoisotopic Mass: 543.03512043
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C25H22BrNO6S/c1-13-16-9-18-19(14-3-5-15(26)6-4-14)12-32-21(18)11-22(16)33-25(31)17(13)10-23(28)27-20(24(29)30)7-8-34-2/h3-6,9,11-12,20H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: SJRWZTFWEQSUFK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268698
• PubChem CID: 16404661

CALCULATED PROPERTIES

• Acid pKa: 3.4658308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.268141
• LogD (pH = 7.4): 0.90733063
• Log P: 4.2926426
• Molar Refractivity: 132.4403 cm^3
• Polarizability: 53.257744 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds