2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid

• ChemBase ID: 183504
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC(C(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H21NO5/c1-12(2)19(21(25)26)22-11-16-17(23)9-8-14-15(10-18(24)27-20(14)16)13-6-4-3-5-7-13/h3-10,12,19,22-23H,11H2,1-2H3,(H,25,26)
• InChIKey: YOCIUTZYUSFEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164239414
• PubChem CID: 5466060

CALCULATED PROPERTIES

• Acid pKa: 1.1717889
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8967841
• LogD (pH = 7.4): 0.04097875
• Log P: 0.93240416
• Molar Refractivity: 109.9043 cm^3
• Polarizability: 38.97504 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds