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

• ChemBase ID: 199071
• Molecular Formular: C29H23NO6
• Molecular Mass: 481.49602
• Monoisotopic Mass: 481.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C29H23NO6/c1-17-20-13-22-23(19-10-6-3-7-11-19)16-35-25(22)15-26(20)36-29(34)21(17)14-27(31)30-24(28(32)33)12-18-8-4-2-5-9-18/h2-11,13,15-16,24H,12,14H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
• InChIKey: NFSKLRPVOPSCRF-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164254981
• PubChem CID: 1754160

CALCULATED PROPERTIES

• Acid pKa: 3.522944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5591807
• LogD (pH = 7.4): 1.1603818
• Log P: 4.5287876
• Molar Refractivity: 132.3478 cm^3
• Polarizability: 53.391518 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds