(2S)-3-(1H-indol-3-yl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 205346
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-13-8-20(32-3)23-14(2)17(25(31)33-21(23)9-13)11-22(28)27-19(24(29)30)10-15-12-26-18-7-5-4-6-16(15)18/h4-9,12,19,26H,10-11H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: HWOIOGRALMIXSA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261256
• PubChem CID: 1772781

CALCULATED PROPERTIES

• Acid pKa: 3.4865308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.17233
• LogD (pH = 7.4): -0.20241348
• Log P: 3.1769512
• Molar Refractivity: 120.9614 cm^3
• Polarizability: 47.549114 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