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

• ChemBase ID: 219158
• Molecular Formular: C28H26N2O6
• Molecular Mass: 486.51584
• Monoisotopic Mass: 486.17908656
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H26N2O6/c1-13-9-22-25(26-24(13)14(2)16(4)35-26)15(3)19(28(34)36-22)11-23(31)30-21(27(32)33)10-17-12-29-20-8-6-5-7-18(17)20/h5-9,12,21,29H,10-11H2,1-4H3,(H,30,31)(H,32,33)/t21-/m0/s1
• InChIKey: BSODIOSTEDXKNA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275068
• PubChem CID: 16409077

CALCULATED PROPERTIES

• Acid pKa: 4.2663054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9505818
• LogD (pH = 7.4): 1.2194631
• Log P: 4.2067285
• Molar Refractivity: 133.5302 cm^3
• Polarizability: 52.925858 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