(2S)-3-(1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 195221
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-3-6-16-12-24(30)34-25-15(2)22(10-9-19(16)25)33-14-23(29)28-21(26(31)32)11-17-13-27-20-8-5-4-7-18(17)20/h4-5,7-10,12-13,21,27H,3,6,11,14H2,1-2H3,(H,28,29)(H,31,32)/t21-/m0/s1
• InChIKey: IXQHPAYCHWBNKN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164251131
• PubChem CID: 1748520

CALCULATED PROPERTIES

• Acid pKa: 3.62845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.156289
• LogD (pH = 7.4): 0.69129485
• Log P: 4.0241942
• Molar Refractivity: 125.6245 cm^3
• Polarizability: 49.388016 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds