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

• ChemBase ID: 209111
• Molecular Formular: C29H22BrNO6
• Molecular Mass: 560.39208
• Monoisotopic Mass: 559.06304943
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C29H22BrNO6/c1-16-20-12-22-23(18-7-9-19(30)10-8-18)15-36-25(22)14-26(20)37-29(35)21(16)13-27(32)31-24(28(33)34)11-17-5-3-2-4-6-17/h2-10,12,14-15,24H,11,13H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: SIOGJNCABIQLCQ-DEOSSOPVSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265021
• PubChem CID: 1785587

CALCULATED PROPERTIES

• Acid pKa: 3.5229433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3279328
• LogD (pH = 7.4): 1.9291342
• Log P: 5.29754
• Molar Refractivity: 139.9706 cm^3
• Polarizability: 56.068832 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