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

• ChemBase ID: 199978
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H20ClNO6/c1-12-16-7-6-15(25)11-19(16)30-22(29)17(12)8-9-20(26)24-18(21(27)28)10-13-2-4-14(23)5-3-13/h2-7,11,18,25H,8-10H2,1H3,(H,24,26)(H,27,28)
• InChIKey: GSJZVGYNVNYHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255888
• PubChem CID: 6285390

CALCULATED PROPERTIES

• Acid pKa: 3.5574543
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5288404
• LogD (pH = 7.4): -0.041295115
• Log P: 3.467487
• Molar Refractivity: 109.7572 cm^3
• Polarizability: 42.447277 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds