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

• ChemBase ID: 199836
• Molecular Formular: C28H26N2O6
• Molecular Mass: 486.51584
• Monoisotopic Mass: 486.17908656
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H26N2O6/c1-13-16(4)35-25-15(3)26-20(10-19(13)25)14(2)21(28(34)36-26)11-24(31)30-23(27(32)33)9-17-12-29-22-8-6-5-7-18(17)22/h5-8,10,12,23,29H,9,11H2,1-4H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: IUIQGPBESYXUCM-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255746
• PubChem CID: 1756385

CALCULATED PROPERTIES

• Acid pKa: 3.6466165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3563595
• LogD (pH = 7.4): 0.8805297
• Log P: 4.2067285
• Molar Refractivity: 133.5302 cm^3
• Polarizability: 52.925293 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