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

• ChemBase ID: 212894
• Molecular Formular: C23H18BrNO6
• Molecular Mass: 484.29612
• Monoisotopic Mass: 483.0317493
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)N[C@H](C(=O)O)C
• InChI: InChI=1S/C23H18BrNO6/c1-11-15-7-17-18(13-3-5-14(24)6-4-13)10-30-19(17)9-20(15)31-23(29)16(11)8-21(26)25-12(2)22(27)28/h3-7,9-10,12H,8H2,1-2H3,(H,25,26)(H,27,28)/t12-/m0/s1
• InChIKey: GUICNLYAINWSET-LBPRGKRZSA-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}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

Database IDs

• PubChem SID: 164268804
• PubChem CID: 16404731

CALCULATED PROPERTIES

• Acid pKa: 3.3218074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.479072
• LogD (pH = 7.4): 0.21982378
• Log P: 3.641214
• Molar Refractivity: 115.3516 cm^3
• Polarizability: 46.529724 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds