3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 208112
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)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(c2C)O
• InChI: InChI=1S/C25H24N2O7/c1-12-16-4-7-21(29)13(2)23(16)34-25(33)17(12)5-8-22(30)27-20(24(31)32)9-14-11-26-19-6-3-15(28)10-18(14)19/h3-4,6-7,10-11,20,26,28-29H,5,8-9H2,1-2H3,(H,27,30)(H,31,32)
• InChIKey: OKYKXBCOGZRQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164264022
• PubChem CID: 6216568

CALCULATED PROPERTIES

• Acid pKa: 3.555457
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.2328973
• LogD (pH = 7.4): -0.24958408
• Log P: 3.1720605
• Molar Refractivity: 123.061 cm^3
• Polarizability: 48.10025 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