(2S)-3-(1H-indol-3-yl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 205356
• Molecular Formular: C33H28N2O6
• Molecular Mass: 548.58522
• Monoisotopic Mass: 548.19473663
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H28N2O6/c1-17-23-14-25-29(20-9-5-4-6-10-20)19(3)40-31(25)18(2)30(23)41-33(39)24(17)15-28(36)35-27(32(37)38)13-21-16-34-26-12-8-7-11-22(21)26/h4-12,14,16,27,34H,13,15H2,1-3H3,(H,35,36)(H,37,38)/t27-/m0/s1
• InChIKey: FBBLNMZEVLEIPP-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{2,5,9-trimethyl-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-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164261266
• PubChem CID: 1772836

CALCULATED PROPERTIES

• Acid pKa: 3.6429672
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4866407
• LogD (pH = 7.4): 2.0129738
• Log P: 5.3405323
• Molar Refractivity: 153.6252 cm^3
• Polarizability: 62.13807 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