(2S)-3-(1H-indol-3-yl)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 198760
• Molecular Formular: C31H24N2O6
• Molecular Mass: 520.53206
• Monoisotopic Mass: 520.1634365
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H24N2O6/c1-17-21-12-23-24(18-7-3-2-4-8-18)16-38-27(23)14-28(21)39-31(37)22(17)13-29(34)33-26(30(35)36)11-19-15-32-25-10-6-5-9-20(19)25/h2-10,12,14-16,26,32H,11,13H2,1H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: TYDFAPXVDHMGSM-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164254670
• PubChem CID: 1753439

CALCULATED PROPERTIES

• Acid pKa: 3.6295943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7607484
• LogD (pH = 7.4): 1.2950677
• Log P: 4.6275496
• Molar Refractivity: 143.4343 cm^3
• Polarizability: 58.60776 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds