3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 210527
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C24H22N2O7/c1-12-16-4-2-15(28)10-21(16)33-24(32)17(12)5-7-22(29)26-20(23(30)31)8-13-11-25-19-6-3-14(27)9-18(13)19/h2-4,6,9-11,20,25,27-28H,5,7-8H2,1H3,(H,26,29)(H,30,31)
• InChIKey: MLOYWSBYOBQRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164266437
• PubChem CID: 6216862

CALCULATED PROPERTIES

• Acid pKa: 3.5348392
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.6981716
• LogD (pH = 7.4): -0.8604114
• Log P: 2.658639
• Molar Refractivity: 118.0198 cm^3
• Polarizability: 46.33744 Å^3
• Polar Surface Area: 148.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds