(2S)-3-(1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 216400
• Molecular Formular: C27H24N2O6
• Molecular Mass: 472.48926
• Monoisotopic Mass: 472.1634365
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24N2O6/c1-13-8-21-24(25-23(13)14(2)12-34-25)15(3)18(27(33)35-21)10-22(30)29-20(26(31)32)9-16-11-28-19-7-5-4-6-17(16)19/h4-8,11-12,20,28H,9-10H2,1-3H3,(H,29,30)(H,31,32)/t20-/m0/s1
• InChIKey: UCONEDBSGINKKJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272310
• PubChem CID: 16406752

CALCULATED PROPERTIES

• Acid pKa: 4.264045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.748896
• LogD (pH = 7.4): 1.0182923
• Log P: 4.0071673
• Molar Refractivity: 128.3805 cm^3
• Polarizability: 51.16271 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds