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

• ChemBase ID: 192962
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-2-3-6-16-12-25(30)34-23-13-18(9-10-20(16)23)33-15-24(29)28-22(26(31)32)11-17-14-27-21-8-5-4-7-19(17)21/h4-5,7-10,12-14,22,27H,2-3,6,11,15H2,1H3,(H,28,29)(H,31,32)/t22-/m0/s1
• InChIKey: XHKLMINRCMVECU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248872
• PubChem CID: 1792375

CALCULATED PROPERTIES

• Acid pKa: 3.5371103
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9993719
• LogD (pH = 7.4): 0.59137356
• Log P: 3.9553416
• Molar Refractivity: 125.1843 cm^3
• Polarizability: 49.46234 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds