(2S)-3-(1H-indol-3-yl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 192974
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C27H26N2O6/c1-15-10-22(25-18-7-2-3-8-19(18)27(33)35-23(25)11-15)34-14-24(30)29-21(26(31)32)12-16-13-28-20-9-5-4-6-17(16)20/h4-6,9-11,13,21,28H,2-3,7-8,12,14H2,1H3,(H,29,30)(H,31,32)/t21-/m0/s1
• InChIKey: JTIQGLKRCIOWFG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164248884
• PubChem CID: 1792394

CALCULATED PROPERTIES

• Acid pKa: 3.4440277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9106034
• LogD (pH = 7.4): 0.5646591
• Log P: 3.956019
• Molar Refractivity: 128.1794 cm^3
• Polarizability: 50.50205 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