(2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 197629
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H24N2O6/c1-13-8-20(23-14(2)15(3)25(31)33-21(23)9-13)32-12-22(28)27-19(24(29)30)10-16-11-26-18-7-5-4-6-17(16)18/h4-9,11,19,26H,10,12H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: VKTUYBSQXRKYRL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164253539
• PubChem CID: 1751420

CALCULATED PROPERTIES

• Acid pKa: 3.4452481
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4863622
• LogD (pH = 7.4): 0.13958046
• Log P: 3.5306075
• Molar Refractivity: 120.7796 cm^3
• Polarizability: 47.548676 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds