(2S)-3-(1H-indol-3-yl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 200499
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-13-16-8-9-21(32-3)14(2)23(16)33-25(31)18(13)11-22(28)27-20(24(29)30)10-15-12-26-19-7-5-4-6-17(15)19/h4-9,12,20,26H,10-11H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: MGFDHMSFKVKJNQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256409
• PubChem CID: 1758046

CALCULATED PROPERTIES

• Acid pKa: 3.6256373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3063303
• LogD (pH = 7.4): -0.15696943
• Log P: 3.1769512
• Molar Refractivity: 120.9614 cm^3
• Polarizability: 47.549034 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