(2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-2-phenylacetic acid

• ChemBase ID: 204637
• Molecular Formular: C29H22ClNO6
• Molecular Mass: 515.94108
• Monoisotopic Mass: 515.11356511
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)c1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C29H22ClNO6/c1-15-20-12-22-23(17-8-10-19(30)11-9-17)14-36-26(22)16(2)27(20)37-29(35)21(15)13-24(32)31-25(28(33)34)18-6-4-3-5-7-18/h3-12,14,25H,13H2,1-2H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: JNLBYUNHBLDKLE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164260547
• PubChem CID: 1769241

CALCULATED PROPERTIES

• Acid pKa: 3.3790627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2500103
• LogD (pH = 7.4): 1.9494774
• Log P: 5.3575926
• Molar Refractivity: 137.4388 cm^3
• Polarizability: 55.165234 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