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

• ChemBase ID: 210059
• Molecular Formular: C25H22BrNO6
• Molecular Mass: 512.34928
• Monoisotopic Mass: 511.06304943
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H22BrNO6/c1-12(2)23(24(29)30)27-22(28)9-17-13(3)16-8-18-19(14-4-6-15(26)7-5-14)11-32-20(18)10-21(16)33-25(17)31/h4-8,10-12,23H,9H2,1-3H3,(H,27,28)(H,29,30)/t23-/m0/s1
• InChIKey: FMIUJODOVFEPII-QHCPKHFHSA-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}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164265969
• PubChem CID: 1789684

CALCULATED PROPERTIES

• Acid pKa: 3.475547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5135343
• LogD (pH = 7.4): 1.1461631
• Log P: 4.5287094
• Molar Refractivity: 124.3472 cm^3
• Polarizability: 50.19258 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds