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

• ChemBase ID: 195072
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=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)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H24N2O6/c1-13-14(2)25(31)33-23-15(3)21(9-8-17(13)23)32-12-22(28)27-20(24(29)30)10-16-11-26-19-7-5-4-6-18(16)19/h4-9,11,20,26H,10,12H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: WADHQNBEDDSGQE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250982
• PubChem CID: 1798666

CALCULATED PROPERTIES

• Acid pKa: 3.6276991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6619778
• LogD (pH = 7.4): 0.19743493
• Log P: 3.5306075
• Molar Refractivity: 120.7796 cm^3
• Polarizability: 47.54861 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