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

• ChemBase ID: 191105
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-2-5-15-11-24(29)33-22-12-17(8-9-19(15)22)32-14-23(28)27-21(25(30)31)10-16-13-26-20-7-4-3-6-18(16)20/h3-4,6-9,11-13,21,26H,2,5,10,14H2,1H3,(H,27,28)(H,30,31)/t21-/m0/s1
• InChIKey: SAOMPGOZGMMAQF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247015
• PubChem CID: 1761970

CALCULATED PROPERTIES

• Acid pKa: 3.5371134
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5548062
• LogD (pH = 7.4): 0.14680588
• Log P: 3.510773
• Molar Refractivity: 120.5833 cm^3
• Polarizability: 47.622875 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